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

C12H13N3O3S — CID 114979939

IUPAC1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H13N3O3S/c1-15-12(13-8-14-15)7-11(16)9-4-3-5-10(6-9)19(2,17)18/h3-6,8H,7H2,1-2H3
InChIKeyJHHBVJNKPWWIHS-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.64
Rot. Bonds4

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

1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 114979939) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID114979939
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H13N3O3S/c1-15-12(13-8-14-15)7-11(16)9-4-3-5-10(6-9)19(2,17)18/h3-6,8H,7H2,1-2H3
InChIKeyJHHBVJNKPWWIHS-UHFFFAOYSA-N
XLogP0.64
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone
CID 114979194
1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone
CID 114981634
2-(2-chlorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114962970
1-(3-methylsulfonylphenyl)butan-1-one
CID 83957439
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979866
2-(3-chlorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114962432
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(3-methylsulfonylphenyl)ethanone
CID 115779650
2-(2,5-difluorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114964032
(3-methylsulfonylbenzoyl)azanium
CID 163693398
N-bromo-3-methylsulfonylbenzamide
CID 174925666
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
methyl 3-methylsulfonylbenzoate
CID 6432252

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 114979939) is 1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is Cn1ncnc1CC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is JHHBVJNKPWWIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-15-12(13-8-14-15)7-11(16)9-4-3-5-10(6-9)19(2,17)18/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 279.32 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 114979939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).