5-(4-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 264837
• Molecular Formular: C10H10N4
• Molecular Mass: 186.2132
• Monoisotopic Mass: 186.09054634
• SMILES: n1c(nncc1c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)c1cnnc(n1)N
• InChI: InChI=1S/C10H10N4/c1-7-2-4-8(5-3-7)9-6-12-14-10(11)13-9/h2-6H,1H3,(H2,11,13,14)
• InChIKey: SRECBXKODHBXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06739741
• PubChem SID: 164320747
• PubChem CID: 7176093

CALCULATED PROPERTIES

• Acid pKa: 14.402318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4660661
• LogD (pH = 7.4): 1.4663193
• Log P: 1.4663227
• Molar Refractivity: 57.0374 cm^3
• Polarizability: 21.527895 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%