5-(2,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine

• ChemBase ID: 265236
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: c1([nH]c(nn1)N)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nnc([nH]1)N
• InChI: InChI=1S/C10H12N4O2/c1-15-6-3-4-7(8(5-6)16-2)9-12-10(11)14-13-9/h3-5H,1-2H3,(H3,11,12,13,14)
• InChIKey: UDKYVTNKLFCNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
• Synonyms: 5-(2,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine

Database IDs

• MDL Number: MFCD05182324
• PubChem SID: 164321146
• PubChem CID: 3251310

CALCULATED PROPERTIES

• Acid pKa: 10.216173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45765507
• LogD (pH = 7.4): 0.45847404
• Log P: 0.4590759
• Molar Refractivity: 71.4307 cm^3
• Polarizability: 22.717073 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.896

Product Information

• Purity: 95%