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

C11H12N4O3S — CID 110486466

IUPAC1-(3-amino-1,2,4-triazol-1-yl)-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)n2cnc(N)n2)cc1
InChIInChI=1S/C11H12N4O3S/c1-19(17,18)9-4-2-8(3-5-9)6-10(16)15-7-13-11(12)14-15/h2-5,7H,6H2,1H3,(H2,12,14)
InChIKeySNHFYBMFVRXEHI-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.15
Rot. Bonds3

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

1-(3-amino-1,2,4-triazol-1-yl)-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 110486466) 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-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-1-yl)-2-(4-methylsulfonylphenyl)ethanone
PubChem CID110486466
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name1-(3-amino-1,2,4-triazol-1-yl)-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)n2cnc(N)n2)cc1
InChIInChI=1S/C11H12N4O3S/c1-19(17,18)9-4-2-8(3-5-9)6-10(16)15-7-13-11(12)14-15/h2-5,7H,6H2,1H3,(H2,12,14)
InChIKeySNHFYBMFVRXEHI-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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Related Compounds

1-(3-amino-1,2,4-triazol-1-yl)-2-(2-methylsulfonylphenyl)ethanone
CID 110487094
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
2-(4-methylsulfonylphenyl)-1-pyridin-2-ylethanone
CID 22350079
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 72896741
1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine
CID 174757485
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 137344868
methylsulfonyl 2-(4-methylsulfonylphenyl)acetate
CID 91440491
1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one
CID 63198660
prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate
CID 3709333
3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
CID 131916094
N-[1-(4-methylsulfonylphenyl)propan-2-ylidene]hydroxylamine
CID 175084201

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-methylsulfonylphenyl)ethanone (CID 110486466) is 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(CC(=O)n2cnc(N)n2)cc1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-1-yl)-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is SNHFYBMFVRXEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-19(17,18)9-4-2-8(3-5-9)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-(4-methylsulfonylphenyl)ethanone?
1-(3-amino-1,2,4-triazol-1-yl)-2-(4-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-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 110486466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).