Consensus flow list

2,4-dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl-3h-1,2,4-triazol-3-one

fo-1ff0d4271840a464

Identity

Type
Neutral molecule
CAS
106461-41-0
EC
434-820-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2,4-dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl-3h-1,2,4-triazol-3-one

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FFAQILVGBAELHN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3
IUPAC name chemrof:IUPAC_name 1-(sec-Butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one
Molecular formula chemrof:molecular_formula C22H27N5O2
Molecular mass chemrof:molecular_mass 393.491
Monoisotopic mass chemrof:monoisotopic_mass 393.216475
SMILES string chemrof:smiles_string CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O

Known URLs

9

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=106461-41-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.103.303 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.117.480 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60403376 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1310553 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/OBT4EGVAZU enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.276.343C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/4445081 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72465238 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
06e25030-9938-4f5d-a7e0-2a4d811de573 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
17062a96-9281-4f31-9ca4-45bc70c81547 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
a22520af-eb27-416e-8808-f3d2efa921d6 Environmental → Air → Indoor EF 3.1 kg 4
a5567a0a-e13c-48a2-ba46-50f10eff4868 Environmental → Air → Long-term EF 3.1 kg 0
7244cd3b-89e9-467f-bea7-7fe7126f9401 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
71cc5a18-a887-4521-ae07-8053e08b7650 Environmental → Air → Unknown EF 3.1 kg 4
728b28d9-3f4c-493e-83fd-74691e263117 Environmental → Ground → Agricultural EF 3.1 kg 4
2e1e40a4-dd2b-40ac-be82-f4072e7b2a50 Environmental → Ground → Non-agricultural EF 3.1 kg 4
b87fa785-a0e7-4052-8f95-55b29b8f9521 Environmental → Ground → Unknown EF 3.1 kg 4
45c35de2-9cc9-4e41-8513-9445581bfa96 Environmental → Water → Long-term EF 3.1 kg 0
a25d2d49-c459-4efc-b9ff-9d715d795ba3 Environmental → Water → Ocean EF 3.1 kg 4
ca775da0-afb8-4acf-a239-5c66496bbc8f Environmental → Water → Surface water EF 3.1 kg 4
623f360c-4e90-4116-94e4-998b961dfaa8 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
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    {
      "@value": "2,4-dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl-3h-1,2,4-triazol-3-one",
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  ],
  "altLabel": [
    {
      "@value": "1-(sec-Butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one",
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    },
    {
      "@value": "2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one",
      "@language": "en",
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      }
    },
    {
      "@value": "2-Butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",
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    },
    {
      "@value": "3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-",
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