3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase ID: 124924
• Molecular Formular: C5H7ClN4O
• Molecular Mass: 174.58828
• Monoisotopic Mass: 174.03083854
• SMILES: n1c(n[nH]c1CCC(=O)N)Cl
• Canonical SMILES: NC(=O)CCc1nc(n[nH]1)Cl
• InChI: InChI=1S/C5H7ClN4O/c6-5-8-4(9-10-5)2-1-3(7)11/h1-2H2,(H2,7,11)(H,8,9,10)
• InChIKey: BNFMTINXKZAONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)propanamide
• Synonyms: 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamide

Database IDs

• PubChem SID: 162219277
• PubChem CID: 51138338

CALCULATED PROPERTIES

• Acid pKa: 8.375563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36011896
• LogD (pH = 7.4): -0.40210468
• Log P: -0.35955462
• Molar Refractivity: 41.5743 cm^3
• Polarizability: 15.166704 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true