6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

• ChemBase ID: 231827
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: [nH]1c(=O)c(n[nH]c1=S)Cc1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=c1[nH]c(=S)[nH]nc1Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H17N3OS/c1-14(2,3)10-6-4-9(5-7-10)8-11-12(18)15-13(19)17-16-11/h4-7H,8H2,1-3H3,(H2,15,17,18,19)
• InChIKey: QHXLBOSHWBLWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2,4-dihydro-1,2,4-triazin-5-one
• Synonyms: 6-(4-tert-Butyl-benzyl)-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one

Database IDs

• MDL Number: MFCD03982102
• PubChem SID: 164287737
• PubChem CID: 2366805

CALCULATED PROPERTIES

• Acid pKa: 7.288704
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3978882
• LogD (pH = 7.4): 3.0676277
• Log P: 3.4045937
• Molar Refractivity: 79.8903 cm^3
• Polarizability: 30.767397 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%