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

• ChemBase ID: 261822
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: [nH]1c(nnc1N)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1nnc([nH]1)N
• InChI: InChI=1S/C9H10N4/c1-6-4-2-3-5-7(6)8-11-9(10)13-12-8/h2-5H,1H3,(H3,10,11,12,13)
• InChIKey: JTVXXFOZWWQLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59301-23-4
• MDL Number: MFCD00475870; MFCD07477505
• PubChem SID: 164317732
• PubChem CID: 684580

CALCULATED PROPERTIES

• Acid pKa: 10.494152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2857752
• LogD (pH = 7.4): 1.2875051
• Log P: 1.2878398
• Molar Refractivity: 63.5455 cm^3
• Polarizability: 19.428179 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%; 98%