bis(4-methylphenyl)-1,2,4-triazine-3-thiol

• ChemBase ID: 230347
• Molecular Formular: C17H15N3S
• Molecular Mass: 293.3861
• Monoisotopic Mass: 293.0986685
• SMILES: c1(nnc(nc1c1ccc(cc1)C)S)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(S)nnc1c1ccc(cc1)C
• InChI: InChI=1S/C17H15N3S/c1-11-3-7-13(8-4-11)15-16(19-20-17(21)18-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,20,21)
• InChIKey: ZYXMIZXTCAQENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-methylphenyl)-1,2,4-triazine-3-thiol
• IUPAC Traditional name: bis(4-methylphenyl)-1,2,4-triazine-3-thiol
• Synonyms: 5,6-Di-p-tolyl-[1,2,4]triazine-3-thiol

Database IDs

• CAS Number: 63031-39-0
• MDL Number: MFCD02854670
• PubChem SID: 164286257
• PubChem CID: 2382930

CALCULATED PROPERTIES

• Acid pKa: 9.893592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.934936
• LogD (pH = 7.4): 4.933614
• Log P: 4.9349527
• Molar Refractivity: 90.1522 cm^3
• Polarizability: 36.31258 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.476

Product Information

• Purity: 95%