5,6-diphenyl-2,3-dihydro-1,2,4-triazine-3-thione

• ChemBase ID: 37036
• Molecular Formular: C15H11N3S
• Molecular Mass: 265.33294
• Monoisotopic Mass: 265.06736837
• SMILES: n1c(c(n[nH]c1=S)c1ccccc1)c1ccccc1
• Canonical SMILES: S=c1[nH]nc(c(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H11N3S/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)
• InChIKey: PESHFZNRQCTMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diphenyl-2,3-dihydro-1,2,4-triazine-3-thione
• IUPAC Traditional name: 5,6-diphenyl-2H-1,2,4-triazine-3-thione
• Synonyms: 5,6-Diphenyl-1,2,4-triazine-3(2H)-thione

Database IDs

• CAS Number: 37469-24-2
• MDL Number: MFCD00431852
• PubChem SID: 161000343
• PubChem CID: 700795

CALCULATED PROPERTIES

• Polarizability: 30.775839 Å^3
• Polar Surface Area: 36.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.957859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7893636
• LogD (pH = 7.4): 3.3460283
• Log P: 3.8037176
• Molar Refractivity: 80.6205 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false