N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide

C12H13ClN4O3S — CID 75419606

IUPACN-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)Nc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H13ClN4O3S/c1-21(19,20)7-6-10(18)14-12-15-11(16-17-12)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyIXMCMDUXMXYEOJ-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.50
Rot. Bonds5

About N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide

N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide (PubChem CID 75419606) has the molecular formula C12H13ClN4O3S and a molecular weight of 328.78 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide
PubChem CID75419606
Molecular FormulaC12H13ClN4O3S
Molecular Weight328.78 g/mol
Exact Mass328.04
IUPAC NameN-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)Nc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H13ClN4O3S/c1-21(19,20)7-6-10(18)14-12-15-11(16-17-12)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyIXMCMDUXMXYEOJ-UHFFFAOYSA-N
XLogP1.50
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide 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

N-[5-[4-(3-acetamido-1H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 44615693
4-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]pentanamide;hydrochloride
CID 120559402
N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-[[(2S)-oxolan-2-yl]methoxy]acetamide
CID 97185478
2-(2-chloro-6-fluorophenyl)-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 9246817
2-(3-chloro-4-fluorophenyl)-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide
CID 11537271
2-(4-chloro-2-methylphenoxy)-N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 7614464
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9246371
N-[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(diethylamino)acetamide
CID 154801175
N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-naphthalen-1-ylacetamide
CID 9247060
5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 47152499
3-(2,4-dimethylphenyl)-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)propanamide
CID 166581420
2-(2-fluorophenoxy)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 9246413

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide (CID 75419606) is N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)Nc1n[nH]c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide?
The InChIKey is IXMCMDUXMXYEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3S/c1-21(19,20)7-6-10(18)14-12-15-11(16-17-12)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18).
What are the key properties of N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide?
N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide has a molecular weight of 328.78 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 75419606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).