2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

C22H17N3OS — CID 980790

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17N3OS/c26-20(17-10-4-1-5-11-17)16-27-22-24-23-21(18-12-6-2-7-13-18)25(22)19-14-8-3-9-15-19/h1-15H,16H2
InChIKeyRHOXGFTVHPCNGH-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.91
Rot. Bonds6

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 980790) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID980790
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17N3OS/c26-20(17-10-4-1-5-11-17)16-27-22-24-23-21(18-12-6-2-7-13-18)25(22)19-14-8-3-9-15-19/h1-15H,16H2
InChIKeyRHOXGFTVHPCNGH-UHFFFAOYSA-N
XLogP4.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-1H-tetrazol-5-yl (1E)-2-oxo-N,2-diphenylethanehydrazonothioate
CID 6375113
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide
CID 135357826
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
2-[[5-(4-Bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
2-[5-(2-Amino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 650994
N-(4-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}phenyl)-3-phenylpropanamide
CID 1018227
2-[(5-benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-(phenylacetyl)acetohydrazide
CID 1130192
4-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-N-phenylbenzamide
CID 1266826
2-{[5-(4-fluorophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1515869
2-{[4-(3-methylphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198225
N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 2460195
4,5-diphenyl-4H-1,2,4-triazol-3-yl (1E)-2-oxo-N-phenylpropanehydrazonothioate
CID 5775209

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 980790) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is RHOXGFTVHPCNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c26-20(17-10-4-1-5-11-17)16-27-22-24-23-21(18-12-6-2-7-13-18)25(22)19-14-8-3-9-15-19/h1-15H,16H2.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 371.47 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 980790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).