3-tert-butyl-7-sulfanyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

• ChemBase ID: 233087
• Molecular Formular: C8H10N4OS2
• Molecular Mass: 242.3212
• Monoisotopic Mass: 242.02960296
• SMILES: n12c(sc(n2)S)nnc(c1=O)C(C)(C)C
• Canonical SMILES: Sc1nn2c(s1)nnc(c2=O)C(C)(C)C
• InChI: InChI=1S/C8H10N4OS2/c1-8(2,3)4-5(13)12-6(10-9-4)15-7(14)11-12/h1-3H3,(H,11,14)
• InChIKey: RDFQUMHGHVUYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-7-sulfanyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
• IUPAC Traditional name: 3-tert-butyl-7-sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
• Synonyms: 3-tert-butyl-7-mercapto-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

Database IDs

• MDL Number: MFCD04639762
• PubChem SID: 164288997
• PubChem CID: 2423907

CALCULATED PROPERTIES

• Acid pKa: 5.9513144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0309815
• LogD (pH = 7.4): 2.1679718
• Log P: 3.1516023
• Molar Refractivity: 62.0559 cm^3
• Polarizability: 23.65793 Å^3
• Polar Surface Area: 57.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.13

Product Information

• Purity: 95%