2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C23H18ClN3OS — CID 2979221

IUPAC2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccccc2)cc1Cl
InChIInChI=1S/C23H18ClN3OS/c1-16-12-13-19(14-20(16)24)27-22(18-10-6-3-7-11-18)25-26-23(27)29-15-21(28)17-8-4-2-5-9-17/h2-14H,15H2,1H3
InChIKeyBVCUQVZUSCBIOX-UHFFFAOYSA-N
MW419.94 g/mol
LogP5.87
Rot. Bonds6

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

2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 2979221) has the molecular formula C23H18ClN3OS and a molecular weight of 419.94 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID2979221
Molecular FormulaC23H18ClN3OS
Molecular Weight419.94 g/mol
Exact Mass419.09
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccccc2)cc1Cl
InChIInChI=1S/C23H18ClN3OS/c1-16-12-13-19(14-20(16)24)27-22(18-10-6-3-7-11-18)25-26-23(27)29-15-21(28)17-8-4-2-5-9-17/h2-14H,15H2,1H3
InChIKeyBVCUQVZUSCBIOX-UHFFFAOYSA-N
XLogP5.87
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 27318372
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2089840
N-[2-[4-(3-chloro-4-methylphenyl)-5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3522556
2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 23906683
1-(4-chlorophenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1296390
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 5200143
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 31802540
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043399

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 2979221) is 2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccccc2)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is BVCUQVZUSCBIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3OS/c1-16-12-13-19(14-20(16)24)27-22(18-10-6-3-7-11-18)25-26-23(27)29-15-21(28)17-8-4-2-5-9-17/h2-14H,15H2,1H3.
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 419.94 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2979221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).