1,2,4-triazin-5-amine

• ChemBase ID: 239515
• Molecular Formular: C3H4N4
• Molecular Mass: 96.09066
• Monoisotopic Mass: 96.04359615
• SMILES: n1c(cnnc1)N
• Canonical SMILES: Nc1cnncn1
• InChI: InChI=1S/C3H4N4/c4-3-1-6-7-2-5-3/h1-2H,(H2,4,5,7)
• InChIKey: XULSZEJIHQWWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19204976
• PubChem SID: 164295425
• PubChem CID: 22280308

CALCULATED PROPERTIES

• Acid pKa: 18.442385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1660049
• LogD (pH = 7.4): -1.1645218
• Log P: -1.164503
• Molar Refractivity: 27.5995 cm^3
• Polarizability: 8.848083 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.858

Product Information

• Purity: 95%