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

• ChemBase ID: 310448
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1nc([nH]c1Cc1ccc(N)cc1)C
• Canonical SMILES: Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C10H12N4/c1-7-12-10(14-13-7)6-8-2-4-9(11)5-3-8/h2-5H,6,11H2,1H3,(H,12,13,14)
• InChIKey: VAIGNZQZVNFCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13060178
• LogD (pH = 7.4): 0.14561635
• Log P: 0.14586747
• Molar Refractivity: 57.5327 cm^3
• Polarizability: 20.519276 Å^3
• Polar Surface Area: 67.59 Å^2