5-methyl-1,2,4-triazin-3-amine

• ChemBase ID: 270266
• Molecular Formular: C4H6N4
• Molecular Mass: 110.11724
• Monoisotopic Mass: 110.05924621
• SMILES: c1(nc(cnn1)C)N
• Canonical SMILES: Cc1cnnc(n1)N
• InChI: InChI=1S/C4H6N4/c1-3-2-6-8-4(5)7-3/h2H,1H3,(H2,5,7,8)
• InChIKey: XJNSJYUPFYNAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-methyl-1,2,4-triazin-3-amine
• Synonyms: 5-methyl-1,2,4-triazin-3-amine

Database IDs

• MDL Number: MFCD11134072
• PubChem SID: 164326176
• PubChem CID: 237588

CALCULATED PROPERTIES

• Acid pKa: 14.587018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95040196
• LogD (pH = 7.4): -0.94882447
• Log P: -0.94880426
• Molar Refractivity: 31.8235 cm^3
• Polarizability: 10.600538 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -1.542

Product Information

• Purity: 95%