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

• ChemBase ID: 250257
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: [nH]1c(nnc1N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nnc([nH]1)N
• InChI: InChI=1S/C10H12N4O2/c1-15-7-4-3-6(5-8(7)16-2)9-12-10(11)14-13-9/h3-5H,1-2H3,(H3,11,12,13,14)
• InChIKey: AHCGZNXGBCOYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05182334
• PubChem SID: 164306167
• PubChem CID: 652386

CALCULATED PROPERTIES

• Acid pKa: 10.493027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45700702
• LogD (pH = 7.4): 0.45874032
• Log P: 0.4590759
• Molar Refractivity: 71.4307 cm^3
• Polarizability: 22.714737 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.956

Product Information

• Purity: 95%