4-amino-6-tert-butyl-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 81983
• Molecular Formular: C7H12N4OS
• Molecular Mass: 200.26138
• Monoisotopic Mass: 200.07318202
• SMILES: n1(c(=O)c(nnc1S)C(C)(C)C)N
• Canonical SMILES: Nn1c(S)nnc(c1=O)C(C)(C)C
• InChI: InChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
• InChIKey: OFKAVNQBCRJBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-tert-butyl-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 4-amino-6-tert-butyl-3-sulfanyl-1,2,4-triazin-5-one
• Synonyms: 4-Amino-6-(tert-butyl)-3-mercapto-4,5-dihydro-1,2,4-triazin-5-one

Database IDs

• CAS Number: 33509-43-2
• MDL Number: MFCD00225752
• PubChem SID: 162069102
• PubChem CID: 676486

CALCULATED PROPERTIES

• Acid pKa: 6.493585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5347403
• LogD (pH = 7.4): 0.8155528
• Log P: 1.5741072
• Molar Refractivity: 53.3468 cm^3
• Polarizability: 20.11391 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant