5-butoxy-5,6-diphenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3-thione

• ChemBase ID: 230365
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: C1(C(=NNC(=S)N1)c1ccccc1)(c1ccccc1)OCCCC
• Canonical SMILES: CCCCOC1(NC(=S)NN=C1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H21N3OS/c1-2-3-14-23-19(16-12-8-5-9-13-16)17(21-22-18(24)20-19)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3,(H2,20,22,24)
• InChIKey: UQRJGJSZFBDWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butoxy-5,6-diphenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3-thione
• IUPAC Traditional name: 5-butoxy-5,6-diphenyl-2,4-dihydro-1,2,4-triazine-3-thione
• Synonyms: 5-Butoxy-5,6-diphenyl-4,5-dihydro-2H-[1,2,4]triazine-3-thione

Database IDs

• MDL Number: MFCD03966868
• PubChem SID: 164286275
• PubChem CID: 3837385

CALCULATED PROPERTIES

• Acid pKa: 10.492161
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3013678
• LogD (pH = 7.4): 5.3010798
• Log P: 5.301395
• Molar Refractivity: 100.9141 cm^3
• Polarizability: 39.21982 Å^3
• Polar Surface Area: 45.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.586

Product Information

• Purity: 95%