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

• ChemBase ID: 116605
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: c1(n(nnc1C(=O)N)c1ccc(cc1)C)N
• Canonical SMILES: NC(=O)c1nnn(c1N)c1ccc(cc1)C
• InChI: InChI=1S/C10H11N5O/c1-6-2-4-7(5-3-6)15-9(11)8(10(12)16)13-14-15/h2-5H,11H2,1H3,(H2,12,16)
• InChIKey: BSGXQCHQJZAUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07401878
• PubChem SID: 162101621
• PubChem CID: 6498333

CALCULATED PROPERTIES

• Acid pKa: 13.0463295
• 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: 22.28186 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.186

Product Information

• Purity: 95+%