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

• ChemBase ID: 124942
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: n1c(n[nH]c1c1ccc(N)cc1)Cn1nccc1
• Canonical SMILES: Nc1ccc(cc1)c1[nH]nc(n1)Cn1cccn1
• InChI: InChI=1S/C12H12N6/c13-10-4-2-9(3-5-10)12-15-11(16-17-12)8-18-7-1-6-14-18/h1-7H,8,13H2,(H,15,16,17)
• InChIKey: VMSHXHRBTHLFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219295
• PubChem CID: 46398124

CALCULATED PROPERTIES

• Acid pKa: 11.1746235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4434884
• LogD (pH = 7.4): 1.4470323
• Log P: 1.4471495
• Molar Refractivity: 91.7482 cm^3
• Polarizability: 25.81628 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true