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

• ChemBase ID: 116613
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: c1(n(nnc1C(=O)N)c1ccc(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1)n1nnc(c1N)C(=O)N
• InChI: InChI=1S/C11H13N5O2/c1-2-18-8-5-3-7(4-6-8)16-10(12)9(11(13)17)14-15-16/h3-6H,2,12H2,1H3,(H2,13,17)
• InChIKey: TYJZTYUWZAAZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09845873
• PubChem SID: 162102358
• PubChem CID: 17591384

CALCULATED PROPERTIES

• Acid pKa: 13.046324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0241796
• LogD (pH = 7.4): 1.0241817
• Log P: 1.0241809
• Molar Refractivity: 66.6486 cm^3
• Polarizability: 24.895527 Å^3
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.187

Product Information

• Purity: 95+%