[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase ID: 803188
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: C(N)c1nnc([nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nnc([nH]1)CN
• InChI: InChI=1S/C10H12N4O/c1-15-8-4-2-7(3-5-8)10-12-9(6-11)13-14-10/h2-5H,6,11H2,1H3,(H,12,13,14)
• InChIKey: SAUQVKXTZPBQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methanamine
• Synonyms: 1-[5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-3-YL]METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 9.45595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4038105
• LogD (pH = 7.4): -0.7520929
• Log P: -0.33534643
• Molar Refractivity: 68.5942 cm^3
• Polarizability: 22.410835 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%