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

• ChemBase ID: 123720
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: n1c(n[nH]c1c1cc(OC)ccc1)c1ccc(N)cc1
• Canonical SMILES: COc1cccc(c1)c1[nH]nc(n1)c1ccc(cc1)N
• InChI: InChI=1S/C15H14N4O/c1-20-13-4-2-3-11(9-13)15-17-14(18-19-15)10-5-7-12(16)8-6-10/h2-9H,16H2,1H3,(H,17,18,19)
• InChIKey: UULNSPQSCFFABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218073
• PubChem CID: 39734346

CALCULATED PROPERTIES

• Acid pKa: 11.297093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0662632
• LogD (pH = 7.4): 3.0673862
• Log P: 3.0674546
• Molar Refractivity: 100.5958 cm^3
• Polarizability: 30.46481 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true