5-amino-1-(3-chloro-4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 116640
• Molecular Formular: C10H10ClN5O
• Molecular Mass: 251.6723
• Monoisotopic Mass: 251.05738765
• SMILES: n1(c(c(nn1)C(=O)N)N)c1cc(c(cc1)C)Cl
• Canonical SMILES: NC(=O)c1nnn(c1N)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C10H10ClN5O/c1-5-2-3-6(4-7(5)11)16-9(12)8(10(13)17)14-15-16/h2-4H,12H2,1H3,(H2,13,17)
• InChIKey: CWYXCOHSDUYWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3-chloro-4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-(3-chloro-4-methylphenyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 5-Amino-1-(3-chloro-4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD07401841
• PubChem SID: 162102387
• PubChem CID: 6498298

CALCULATED PROPERTIES

• Acid pKa: 13.046228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9425089
• LogD (pH = 7.4): 1.9425111
• Log P: 1.9425102
• Molar Refractivity: 65.2828 cm^3
• Polarizability: 24.1981 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.441

Product Information

• Purity: 95+%