(2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone

C10H8ClN3O3S — CID 10968094

IUPAC(2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)n2cncn2)c(Cl)c1
InChIInChI=1S/C10H8ClN3O3S/c1-18(16,17)7-2-3-8(9(11)4-7)10(15)14-6-12-5-13-14/h2-6H,1H3
InChIKeyYDYDGBFILWCZFM-UHFFFAOYSA-N
MW285.71 g/mol
LogP1.02
Rot. Bonds2

About (2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone

(2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 10968094) has the molecular formula C10H8ClN3O3S and a molecular weight of 285.71 g/mol. Its IUPAC name is (2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone
PubChem CID10968094
Molecular FormulaC10H8ClN3O3S
Molecular Weight285.71 g/mol
Exact Mass285.00
IUPAC Name(2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)n2cncn2)c(Cl)c1
InChIInChI=1S/C10H8ClN3O3S/c1-18(16,17)7-2-3-8(9(11)4-7)10(15)14-6-12-5-13-14/h2-6H,1H3
InChIKeyYDYDGBFILWCZFM-UHFFFAOYSA-N
XLogP1.02
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone (CID 10968094) is (2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone is CS(=O)(=O)c1ccc(C(=O)n2cncn2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is YDYDGBFILWCZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3S/c1-18(16,17)7-2-3-8(9(11)4-7)10(15)14-6-12-5-13-14/h2-6H,1H3.
What are the key properties of (2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone?
(2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 285.71 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylsulfonylphenyl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 10968094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).