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

• ChemBase ID: 116992
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1(c(nnc1)CN)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cnnc1CN
• InChI: InChI=1S/C10H12N4O/c1-15-9-4-2-8(3-5-9)14-7-12-13-10(14)6-11/h2-5,7H,6,11H2,1H3
• InChIKey: OBRGVSRCBYYYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanamine
• Synonyms: {[4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}amine dihydrochloride

Database IDs

• PubChem SID: 162107166
• PubChem CID: 52416433

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2727857
• LogD (pH = 7.4): -1.531433
• Log P: -0.9316
• Molar Refractivity: 68.4862 cm^3
• Polarizability: 22.411276 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.867

Product Information

• Purity: 95+%
• Salt Data: 2 HCl