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

• ChemBase ID: 124943
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: n1c([nH]nc1Cn1cncc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1[nH]nc(n1)Cn1cncc1
• InChI: InChI=1S/C12H12N6/c13-10-3-1-2-9(6-10)12-15-11(16-17-12)7-18-5-4-14-8-18/h1-6,8H,7,13H2,(H,15,16,17)
• InChIKey: YFYIHMNYTZYZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219296
• PubChem CID: 46398125

CALCULATED PROPERTIES

• Acid pKa: 11.2172785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5113353
• LogD (pH = 7.4): 1.0872158
• Log P: 1.1542201
• Molar Refractivity: 80.6963 cm^3
• Polarizability: 25.82692 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true