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

• ChemBase ID: 124922
• Molecular Formular: C11H14N4O3
• Molecular Mass: 250.25386
• Monoisotopic Mass: 250.10659033
• SMILES: n1c([nH]nc1N)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1[nH]nc(n1)N
• InChI: InChI=1S/C11H14N4O3/c1-16-7-4-6(10-13-11(12)15-14-10)5-8(17-2)9(7)18-3/h4-5H,1-3H3,(H3,12,13,14,15)
• InChIKey: HJAZVFFYCMPUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219275
• PubChem CID: 2873615

CALCULATED PROPERTIES

• Acid pKa: 12.413804
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9923697
• LogD (pH = 7.4): 0.99252063
• Log P: 0.9925267
• Molar Refractivity: 78.0571 cm^3
• Polarizability: 25.246414 Å^3
• Polar Surface Area: 95.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true