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

• ChemBase ID: 116637
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: n1(c(c(nn1)C(=O)N)N)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nnc(c1N)C(=O)N
• InChI: InChI=1S/C11H13N5O/c1-6-3-7(2)5-8(4-6)16-10(12)9(11(13)17)14-15-16/h3-5H,12H2,1-2H3,(H2,13,17)
• InChIKey: OKGQTCLOZRLKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653075
• PubChem SID: 162101629
• PubChem CID: 33678809

CALCULATED PROPERTIES

• Acid pKa: 13.046292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8518857
• LogD (pH = 7.4): 1.8518878
• Log P: 1.851887
• Molar Refractivity: 65.5192 cm^3
• Polarizability: 24.043613 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.223

Product Information

• Purity: 95+%