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

C24H21N3OS — CID 5200143

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
SMILESCCc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21N3OS/c1-2-18-13-15-19(16-14-18)22(28)17-29-24-26-25-23(20-9-5-3-6-10-20)27(24)21-11-7-4-8-12-21/h3-16H,2,17H2,1H3
InChIKeyOJDFCFAYTCKTDE-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.47
Rot. Bonds7

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone (PubChem CID 5200143) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
PubChem CID5200143
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
SMILESCCc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21N3OS/c1-2-18-13-15-19(16-14-18)22(28)17-29-24-26-25-23(20-9-5-3-6-10-20)27(24)21-11-7-4-8-12-21/h3-16H,2,17H2,1H3
InChIKeyOJDFCFAYTCKTDE-UHFFFAOYSA-N
XLogP5.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2618324
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126110598
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 7841214
1-(4-chlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333111
1-(4-ethylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4809817
N-[4-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 10094162
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone (CID 5200143) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone is CCc1ccc(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-ethylphenyl)ethanone?
The InChIKey is OJDFCFAYTCKTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-2-18-13-15-19(16-14-18)22(28)17-29-24-26-25-23(20-9-5-3-6-10-20)27(24)21-11-7-4-8-12-21/h3-16H,2,17H2,1H3.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone has a molecular weight of 399.52 g/mol, XLogP of 5.47, 7 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-ethylphenyl)ethanone is sourced from PubChem (CID 5200143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).