2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C22H17ClN4OS — CID 1260065

IUPAC2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C22H17ClN4OS/c23-17-9-7-8-16(14-17)21-25-26-22(27(21)19-12-5-2-6-13-19)29-15-20(28)24-18-10-3-1-4-11-18/h1-14H,15H2,(H,24,28)
InChIKeyZTZVUTIIQLRMOY-UHFFFAOYSA-N
MW420.93 g/mol
LogP5.32
Rot. Bonds6

About 2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1260065) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID1260065
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC Name2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C22H17ClN4OS/c23-17-9-7-8-16(14-17)21-25-26-22(27(21)19-12-5-2-6-13-19)29-15-20(28)24-18-10-3-1-4-11-18/h1-14H,15H2,(H,24,28)
InChIKeyZTZVUTIIQLRMOY-UHFFFAOYSA-N
XLogP5.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2033469
N-(3-bromophenyl)-2-[[5-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2026778
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3625816
N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1022795
N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966
N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781741
N-(3-chlorophenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005600
4-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide
CID 4226942
N-(3-fluorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4042404
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371226
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46269968
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 1260065) is 2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccccc1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is ZTZVUTIIQLRMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c23-17-9-7-8-16(14-17)21-25-26-22(27(21)19-12-5-2-6-13-19)29-15-20(28)24-18-10-3-1-4-11-18/h1-14H,15H2,(H,24,28).
What are the key properties of 2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 420.93 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1260065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).