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

• ChemBase ID: 116643
• Molecular Formular: C11H13N5O3
• Molecular Mass: 263.25262
• Monoisotopic Mass: 263.1018393
• SMILES: n1(c(c(nn1)C(=O)N)N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)n1nnc(c1N)C(=O)N
• InChI: InChI=1S/C11H13N5O3/c1-18-7-4-3-6(5-8(7)19-2)16-10(12)9(11(13)17)14-15-16/h3-5H,12H2,1-2H3,(H2,13,17)
• InChIKey: RVHHZHFMRMRGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09844752
• PubChem SID: 162101028
• PubChem CID: 17590500

CALCULATED PROPERTIES

• Acid pKa: 13.046141
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5097004
• LogD (pH = 7.4): 0.5097025
• Log P: 0.5097016
• Molar Refractivity: 68.3632 cm^3
• Polarizability: 25.614962 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.78526

Product Information

• Purity: 95+%