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

• ChemBase ID: 116622
• Molecular Formular: C10H11N5O2
• Molecular Mass: 233.22664
• Monoisotopic Mass: 233.09127462
• SMILES: n1(c(c(nn1)C(=O)N)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1nnc(c1N)C(=O)N
• InChI: InChI=1S/C10H11N5O2/c1-17-7-4-2-3-6(5-7)15-9(11)8(10(12)16)13-14-15/h2-5H,11H2,1H3,(H2,12,16)
• InChIKey: SSABFBOCWBAVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653067
• PubChem SID: 162102322
• PubChem CID: 33678791

CALCULATED PROPERTIES

• Acid pKa: 13.046146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6673717
• LogD (pH = 7.4): 0.6673738
• Log P: 0.6673729
• Molar Refractivity: 61.9 cm^3
• Polarizability: 23.067867 Å^3
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.491

Product Information

• Purity: 95+%