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

• ChemBase ID: 266737
• Molecular Formular: C9H8N4
• Molecular Mass: 172.18662
• Monoisotopic Mass: 172.07489628
• SMILES: n1c(nncc1c1ccccc1)N
• Canonical SMILES: Nc1nncc(n1)c1ccccc1
• InChI: InChI=1S/C9H8N4/c10-9-12-8(6-11-13-9)7-4-2-1-3-5-7/h1-6H,(H2,10,12,13)
• InChIKey: IJXBFQUBVHTXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01679188
• PubChem SID: 164322647
• PubChem CID: 97081

CALCULATED PROPERTIES

• Acid pKa: 14.39907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.952683
• LogD (pH = 7.4): 0.95289844
• Log P: 0.95290124
• Molar Refractivity: 51.9962 cm^3
• Polarizability: 19.763008 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.24

Product Information

• Purity: 95%