3-[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline

• ChemBase ID: 123728
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: n1c(n[nH]c1c1cc(c(c(c1)OC)OC)OC)c1cc(N)ccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1[nH]nc(n1)c1cccc(c1)N
• InChI: InChI=1S/C17H18N4O3/c1-22-13-8-11(9-14(23-2)15(13)24-3)17-19-16(20-21-17)10-5-4-6-12(18)7-10/h4-9H,18H2,1-3H3,(H,19,20,21)
• InChIKey: SKWCTPDADFKXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218081
• PubChem CID: 43841817

CALCULATED PROPERTIES

• Acid pKa: 11.165644
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.673366
• LogD (pH = 7.4): 2.6751897
• Log P: 2.6752863
• Molar Refractivity: 113.5222 cm^3
• Polarizability: 35.48801 Å^3
• Polar Surface Area: 95.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true