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

• ChemBase ID: 76599
• Molecular Formular: C10H11N5O2
• Molecular Mass: 233.22664
• Monoisotopic Mass: 233.09127462
• SMILES: n1(c2ccc(cc2)OC)nc(N)c(n1)C(=O)N
• Canonical SMILES: COc1ccc(cc1)n1nc(c(n1)N)C(=O)N
• InChI: InChI=1S/C10H11N5O2/c1-17-7-4-2-6(3-5-7)15-13-8(10(12)16)9(11)14-15/h2-5H,1H3,(H2,11,14)(H2,12,16)
• InChIKey: FYCHFSWILXTROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02641231
• PubChem SID: 162041503
• PubChem CID: 704516

CALCULATED PROPERTIES

• Molar Refractivity: 73.8511 cm^3
• Polarizability: 23.047762 Å^3
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.507506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5658952
• LogD (pH = 7.4): 0.5655855
• Log P: 0.5659

PROPERTIES

Safety Information

• Storage Warning: Irritant