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

• ChemBase ID: 116634
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: n1(c(c(nn1)C(=O)N)N)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nnc(c1N)C(=O)N
• InChI: InChI=1S/C10H11N5O/c1-6-3-2-4-7(5-6)15-9(11)8(10(12)16)13-14-15/h2-5H,11H2,1H3,(H2,12,16)
• InChIKey: OZUFDNGGVGGVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653073
• PubChem SID: 162101586
• PubChem CID: 4102159

CALCULATED PROPERTIES

• Acid pKa: 13.04631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3384643
• LogD (pH = 7.4): 1.3384664
• Log P: 1.3384656
• Molar Refractivity: 60.478 cm^3
• Polarizability: 22.283377 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.149

Product Information

• Purity: 95+%