5-[(2-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-amine

• ChemBase ID: 799409
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1nc([nH]c1Cc1c(cccc1)OC)N
• Canonical SMILES: COc1ccccc1Cc1nnc([nH]1)N
• InChI: InChI=1S/C10H12N4O/c1-15-8-5-3-2-4-7(8)6-9-12-10(11)14-13-9/h2-5H,6H2,1H3,(H3,11,12,13,14)
• InChIKey: JHOYTWMHVCMYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-[(2-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-amine
• Synonyms: 5-(2-Methoxybenzyl)-4H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 502685-70-3

CALCULATED PROPERTIES

• Acid pKa: 11.077799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5438487
• LogD (pH = 7.4): 0.5492299
• Log P: 0.5493815
• Molar Refractivity: 59.0285 cm^3
• Polarizability: 21.284447 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%