diphenyl-1,2,4-triazin-3-amine

• ChemBase ID: 21509
• Molecular Formular: C15H12N4
• Molecular Mass: 248.28258
• Monoisotopic Mass: 248.1061964
• SMILES: c1(nnc(nc1c1ccccc1)N)c1ccccc1
• Canonical SMILES: Nc1nnc(c(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12N4/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)
• InChIKey: NZRHOWNFGASHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1,2,4-triazin-3-amine
• IUPAC Traditional name: diphenyl-1,2,4-triazin-3-amine
• Synonyms: 3-AMINO-5,6-DIPHENYL-1,2,4-TRIAZINE; 5,6-Diphenyl-1,2,4-triazin-3-ylamine; 5,6-diphenyl-1,2,4-triazin-3-amine; 5,6-Diphenyl-[1,2,4]triazin-3-ylamine

Database IDs

• CAS Number: 4511-99-3
• MDL Number: MFCD00047461
• PubChem SID: 160984816
• PubChem CID: 78268

CALCULATED PROPERTIES

• Acid pKa: 14.95052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.98582
• LogD (pH = 7.4): 2.985975
• Log P: 2.985977
• Molar Refractivity: 76.7604 cm^3
• Polarizability: 30.832119 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.588

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%

DETAILS

MP Biomedicals - 05220147

MP Biomedicals Rare Chemical collection