5-[(2-methylphenyl)methyl]-4H-1,2,4-triazol-3-amine

• ChemBase ID: 799412
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1nc([nH]c1Cc1c(cccc1)C)N
• Canonical SMILES: Cc1ccccc1Cc1nnc([nH]1)N
• InChI: InChI=1S/C10H12N4/c1-7-4-2-3-5-8(7)6-9-12-10(11)14-13-9/h2-5H,6H2,1H3,(H3,11,12,13,14)
• InChIKey: QOSINSBQQNOWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylphenyl)methyl]-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-[(2-methylphenyl)methyl]-4H-1,2,4-triazol-3-amine
• Synonyms: 5-(2-Methylbenzyl)-4H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 502685-45-2

CALCULATED PROPERTIES

• Acid pKa: 11.152448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.214434
• LogD (pH = 7.4): 1.2203288
• Log P: 1.2204741
• Molar Refractivity: 57.6065 cm^3
• Polarizability: 20.518381 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%