2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one

C20H18ClN3O5S — CID 46238687

IUPAC2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one
SMILESCOc1ccc(C(C)=O)cc1S(=O)(=O)n1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O
InChIInChI=1S/C20H18ClN3O5S/c1-12(25)14-5-10-17(29-2)18(11-14)30(27,28)24-20(26)23(16-8-9-16)19(22-24)13-3-6-15(21)7-4-13/h3-7,10-11,16H,8-9H2,1-2H3
InChIKeyNKRMRNZPWUZXSD-UHFFFAOYSA-N
MW447.90 g/mol
LogP3.15
Rot. Bonds6

About 2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one

2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one (PubChem CID 46238687) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is 2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one
PubChem CID46238687
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one
SMILESCOc1ccc(C(C)=O)cc1S(=O)(=O)n1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O
InChIInChI=1S/C20H18ClN3O5S/c1-12(25)14-5-10-17(29-2)18(11-14)30(27,28)24-20(26)23(16-8-9-16)19(22-24)13-3-6-15(21)7-4-13/h3-7,10-11,16H,8-9H2,1-2H3
InChIKeyNKRMRNZPWUZXSD-UHFFFAOYSA-N
XLogP3.15
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384
N-(2,5-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-methoxybenzamide
CID 26086200
N-(4-chlorophenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4794100
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2083342
4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide
CID 121077860
N-(3-chloro-4-methylphenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2665878
4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide
CID 46238678
N-(4-acetylphenyl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 17434438
3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9347231
3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one
CID 53113939
N-[2-(4-chlorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 2161742

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one (CID 46238687) is 2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one is COc1ccc(C(C)=O)cc1S(=O)(=O)n1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O.
What is the InChIKey of 2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one?
The InChIKey is NKRMRNZPWUZXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c1-12(25)14-5-10-17(29-2)18(11-14)30(27,28)24-20(26)23(16-8-9-16)19(22-24)13-3-6-15(21)7-4-13/h3-7,10-11,16H,8-9H2,1-2H3.
What are the key properties of 2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one?
2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one has a molecular weight of 447.90 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one is sourced from PubChem (CID 46238687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).