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

• ChemBase ID: 310775
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: [nH]1c(nnc1N)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nnc([nH]1)N
• InChI: InChI=1S/C9H10N4/c1-6-3-2-4-7(5-6)8-11-9(10)13-12-8/h2-5H,1H3,(H3,10,11,12,13)
• InChIKey: DTWHVCOHVMHZSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59301-24-5
• MDL Number: MFCD07477506

CALCULATED PROPERTIES

• Acid pKa: 10.480942
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.285795
• LogD (pH = 7.4): 1.2874959
• Log P: 1.2878398
• Molar Refractivity: 63.5455 cm^3
• Polarizability: 19.42818 Å^3
• Polar Surface Area: 67.59 Å^2

PROPERTIES

Product Information

• Purity: 98%