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

• ChemBase ID: 125018
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: n1c(n[nH]c1c1cc(N)ccc1)Cn1nccc1
• Canonical SMILES: Nc1cccc(c1)c1[nH]nc(n1)Cn1cccn1
• InChI: InChI=1S/C12H12N6/c13-10-4-1-3-9(7-10)12-15-11(16-17-12)8-18-6-2-5-14-18/h1-7H,8,13H2,(H,15,16,17)
• InChIKey: WBEYIVWPGQUTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219371
• PubChem CID: 46398123

CALCULATED PROPERTIES

• Acid pKa: 11.08221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4437553
• LogD (pH = 7.4): 1.447019
• Log P: 1.4471495
• Molar Refractivity: 91.7482 cm^3
• Polarizability: 25.821032 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true