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

• ChemBase ID: 270420
• Molecular Formular: C10H13ClN4O
• Molecular Mass: 240.68942
• Monoisotopic Mass: 240.07778874
• SMILES: n1c([nH]nc1CN)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(n1)CN.Cl
• InChI: InChI=1S/C10H12N4O.ClH/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);1H
• InChIKey: KNSWTTZYGZWZIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480387
• PubChem SID: 164326330
• PubChem CID: 50988592

CALCULATED PROPERTIES

• Acid pKa: 8.235092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9878145
• LogD (pH = 7.4): 0.60303086
• Log P: 0.7108773
• Molar Refractivity: 68.4684 cm^3
• Polarizability: 22.399683 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 0.798

Product Information

• Purity: 95%