1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone

C11H12N4O3S — CID 110487094

IUPAC1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccccc1CC(=O)n1cnc(N)n1
InChIInChI=1S/C11H12N4O3S/c1-19(17,18)9-5-3-2-4-8(9)6-10(16)15-7-13-11(12)14-15/h2-5,7H,6H2,1H3,(H2,12,14)
InChIKeyNFIIBPPJCPALMB-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.15
Rot. Bonds3

About 1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone

1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone (PubChem CID 110487094) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone
PubChem CID110487094
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccccc1CC(=O)n1cnc(N)n1
InChIInChI=1S/C11H12N4O3S/c1-19(17,18)9-5-3-2-4-8(9)6-10(16)15-7-13-11(12)14-15/h2-5,7H,6H2,1H3,(H2,12,14)
InChIKeyNFIIBPPJCPALMB-UHFFFAOYSA-N
XLogP0.15
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone (CID 110487094) is 1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccccc1CC(=O)n1cnc(N)n1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone?
The InChIKey is NFIIBPPJCPALMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-19(17,18)9-5-3-2-4-8(9)6-10(16)15-7-13-11(12)14-15/h2-5,7H,6H2,1H3,(H2,12,14).
What are the key properties of 1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone?
1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone has a molecular weight of 280.31 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 110487094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).