2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone

C16H10Cl3N3OS — CID 92644523

IUPAC2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3N3OS/c17-9-5-6-10(13(19)7-9)14(23)8-24-16-20-15(21-22-16)11-3-1-2-4-12(11)18/h1-7H,8H2,(H,20,21,22)
InChIKeyUBRCGOSFFVFETA-UHFFFAOYSA-N
MW398.70 g/mol
LogP5.41
Rot. Bonds5

About 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone

2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone (PubChem CID 92644523) has the molecular formula C16H10Cl3N3OS and a molecular weight of 398.70 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
PubChem CID92644523
Molecular FormulaC16H10Cl3N3OS
Molecular Weight398.70 g/mol
Exact Mass396.96
IUPAC Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3N3OS/c17-9-5-6-10(13(19)7-9)14(23)8-24-16-20-15(21-22-16)11-3-1-2-4-12(11)18/h1-7H,8H2,(H,20,21,22)
InChIKeyUBRCGOSFFVFETA-UHFFFAOYSA-N
XLogP5.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide
CID 163342807
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19060444
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2125686
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 22579634
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7982232
2-chloro-N'-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 55310864
N-(4-chlorophenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1203143
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 92644752
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31120453
methyl 3-[[2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21382921
4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135486516
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39606527

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone (CID 92644523) is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone is O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone?
The InChIKey is UBRCGOSFFVFETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3OS/c17-9-5-6-10(13(19)7-9)14(23)8-24-16-20-15(21-22-16)11-3-1-2-4-12(11)18/h1-7H,8H2,(H,20,21,22).
What are the key properties of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone?
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone has a molecular weight of 398.70 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 92644523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).