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

• ChemBase ID: 286537
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1c(nn(c1)Cc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)Cn1cnc(n1)N
• InChI: InChI=1S/C10H12N4O/c1-15-9-4-2-8(3-5-9)6-14-7-12-10(11)13-14/h2-5,7H,6H2,1H3,(H2,11,13)
• InChIKey: JKYAJSICINMAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12804857
• PubChem SID: 180672068
• PubChem CID: 60911456

CALCULATED PROPERTIES

• Acid pKa: 15.365425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1310289
• LogD (pH = 7.4): 1.1312454
• Log P: 1.1312481
• Molar Refractivity: 69.8577 cm^3
• Polarizability: 21.267195 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.841

Product Information

• Purity: 95%