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

C23H19N3OS — CID 15991528

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H19N3OS/c1-17-12-14-18(15-13-17)21(27)16-28-23-25-24-22(19-8-4-2-5-9-19)26(23)20-10-6-3-7-11-20/h2-15H,16H2,1H3
InChIKeyVQBSBJDLFAWOJY-UHFFFAOYSA-N
MW385.49 g/mol
LogP5.22
Rot. Bonds6

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 15991528) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID15991528
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H19N3OS/c1-17-12-14-18(15-13-17)21(27)16-28-23-25-24-22(19-8-4-2-5-9-19)26(23)20-10-6-3-7-11-20/h2-15H,16H2,1H3
InChIKeyVQBSBJDLFAWOJY-UHFFFAOYSA-N
XLogP5.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-Dimethyl-2-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-1,4-dihydroquinolin-4-one
CID 16030364
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
2-{[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-methylphenyl)ethanone
CID 1264528
4-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-N-phenylbenzamide
CID 1266826
N-[4-(5-{[2-(9H-fluoren-2-yl)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 1299711
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(9H-fluoren-2-yl)ethanone
CID 1314679
2-{[5-(4-fluorophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1515869
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone
CID 1833849
2-{[4-(3-methylphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198225

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone (CID 15991528) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is VQBSBJDLFAWOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c1-17-12-14-18(15-13-17)21(27)16-28-23-25-24-22(19-8-4-2-5-9-19)26(23)20-10-6-3-7-11-20/h2-15H,16H2,1H3.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 385.49 g/mol, XLogP of 5.22, 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-(4-methylphenyl)ethanone is sourced from PubChem (CID 15991528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).