Consensus flow list

Identity

Type
Neutral molecule
CAS
13223-43-3
EC
603-562-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SJEIPAUSEWIHJI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H9N5O2/c1-13-4-3-5(14-2)12-7(9-4)10-6(8)11-12/h3H,1-2H3,(H2,8,11)
IUPAC name chemrof:IUPAC_name 5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
Molecular formula chemrof:molecular_formula C7H9N5O2
Molecular mass chemrof:molecular_mass 195.182
Monoisotopic mass chemrof:monoisotopic_mass 195.075625
SMILES string chemrof:smiles_string COc1cc(OC)n2nc(N)nc2n1

Known URLs

5

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=13223-43-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.106.390 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8074576 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11194901 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72436181 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6e96648d-2229-4770-a378-0a4a2531616f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c2156bfb-dc6d-4d4e-a508-4152d55e5a6b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
6a5a86c9-a436-4145-bf64-620b83542315 Environmental → Air → Indoor EF 3.1 kg 2
68f29b88-0bb4-4e8f-a296-3b47b2588db1 Environmental → Air → Long-term EF 3.1 kg 0
86bd0c21-53dc-4a77-8d74-3bf986255045 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fd776678-0459-452c-b12b-ecc6e62573ce Environmental → Air → Unknown EF 3.1 kg 2
16f1e81f-6603-4e21-bf51-80d65c0a3ffd Environmental → Ground → Agricultural EF 3.1 kg 2
f37ca09e-1792-421c-9635-fde06e81cb33 Environmental → Ground → Non-agricultural EF 3.1 kg 2
69820b1a-3be8-4212-985f-220976bc20b2 Environmental → Ground → Unknown EF 3.1 kg 2
a0a06886-45af-40f0-bca2-df2409b77c59 Environmental → Water → Long-term EF 3.1 kg 0
2c761343-954f-4e99-97af-a2073983bfd1 Environmental → Water → Ocean EF 3.1 kg 2
4ca9773f-2a4e-4f8d-8236-0998c0d55530 Environmental → Water → Surface water EF 3.1 kg 2
8c7ee35c-7e8f-4a7b-a035-3015c9096d21 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-eb6fe63433424b05",
  "prefLabel": [
    {
      "@value": "5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidin-2-amine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Amino-5,7-dimethoxy-1,2,4-triazolo[1,5-a]pyrimidine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13223-43-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "[1,2,4]Triazolo[1,5-a]pyrimidin-2-amine, 5,7-dimethoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=13223-43-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "s-Triazolo[1,5-a]pyrimidine, 2-amino-5,7-dimethoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=13223-43-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      ],
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      "rdfs:label": "InChIKey",
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      ],
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      },
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      "provenance": [
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      ],
      "attested_by": {
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      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      ],
      "provenance": [
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        },
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      "attested_by": {
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  },
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  ],
  "created_from": {
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    "seed_uuid": "16f1e81f-6603-4e21-bf51-80d65c0a3ffd",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "types": [
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  "classifications": {
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  "@type": [
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}

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