1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

C18H16ClN3O3S2 — CID 159686377

IUPAC1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCS(=O)(=O)c1ccc(Cl)c(CC(=O)CSc2nncn2-c2ccccc2)c1
InChIInChI=1S/C18H16ClN3O3S2/c1-27(24,25)16-7-8-17(19)13(10-16)9-15(23)11-26-18-21-20-12-22(18)14-5-3-2-4-6-14/h2-8,10,12H,9,11H2,1H3
InChIKeyMVVUJDPAFQLHHM-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.23
Rot. Bonds7

About 1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (PubChem CID 159686377) has the molecular formula C18H16ClN3O3S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
PubChem CID159686377
Molecular FormulaC18H16ClN3O3S2
Molecular Weight421.93 g/mol
Exact Mass421.03
IUPAC Name1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCS(=O)(=O)c1ccc(Cl)c(CC(=O)CSc2nncn2-c2ccccc2)c1
InChIInChI=1S/C18H16ClN3O3S2/c1-27(24,25)16-7-8-17(19)13(10-16)9-15(23)11-26-18-21-20-12-22(18)14-5-3-2-4-6-14/h2-8,10,12H,9,11H2,1H3
InChIKeyMVVUJDPAFQLHHM-UHFFFAOYSA-N
XLogP3.23
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one with MolForge

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Related Compounds

N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3901581
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2662786
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
1-(2-chloro-5-methylsulfonylphenyl)propan-2-one
CID 117369319
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 55597473
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
N-[(3-chlorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345074
N-[(4-chlorophenyl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2563847
trimethyl-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]silane
CID 56528992
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2460336
N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4794820
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2573300

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (CID 159686377) is 1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is CS(=O)(=O)c1ccc(Cl)c(CC(=O)CSc2nncn2-c2ccccc2)c1.
What is the InChIKey of 1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The InChIKey is MVVUJDPAFQLHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S2/c1-27(24,25)16-7-8-17(19)13(10-16)9-15(23)11-26-18-21-20-12-22(18)14-5-3-2-4-6-14/h2-8,10,12H,9,11H2,1H3.
What are the key properties of 1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one has a molecular weight of 421.93 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 159686377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).