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

• ChemBase ID: 123448
• Molecular Formular: C14H11ClN4
• Molecular Mass: 270.71694
• Monoisotopic Mass: 270.06722405
• SMILES: n1c(n[nH]c1c1cc(Cl)ccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1n[nH]c(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C14H11ClN4/c15-11-5-1-3-9(7-11)13-17-14(19-18-13)10-4-2-6-12(16)8-10/h1-8H,16H2,(H,17,18,19)
• InChIKey: MIQPOUDOECLGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217801
• PubChem CID: 33779321

CALCULATED PROPERTIES

• Acid pKa: 11.168208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.825635
• LogD (pH = 7.4): 3.8276284
• Log P: 3.8277268
• Molar Refractivity: 98.9374 cm^3
• Polarizability: 29.801958 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true