1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one

C20H17ClN4O2S — CID 4261220

IUPAC1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
SMILESO=C1CCCN1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O2S/c21-15-8-10-16(11-9-15)25-19(14-5-2-1-3-6-14)22-23-20(25)28-13-18(27)24-12-4-7-17(24)26/h1-3,5-6,8-11H,4,7,12-13H2
InChIKeyLIBHMECINYRLNW-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.83
Rot. Bonds5

About 1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one

1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one (PubChem CID 4261220) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
PubChem CID4261220
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
SMILESO=C1CCCN1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O2S/c21-15-8-10-16(11-9-15)25-19(14-5-2-1-3-6-14)22-23-20(25)28-13-18(27)24-12-4-7-17(24)26/h1-3,5-6,8-11H,4,7,12-13H2
InChIKeyLIBHMECINYRLNW-UHFFFAOYSA-N
XLogP3.83
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 4859022
1-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2633303
1-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2520147
1-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 2602708
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
1-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2536355
1-[2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 78763612
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 112782255
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934
1-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3949906

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one (CID 4261220) is 1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one is O=C1CCCN1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The InChIKey is LIBHMECINYRLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c21-15-8-10-16(11-9-15)25-19(14-5-2-1-3-6-14)22-23-20(25)28-13-18(27)24-12-4-7-17(24)26/h1-3,5-6,8-11H,4,7,12-13H2.
What are the key properties of 1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one has a molecular weight of 412.90 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 4261220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).