4-amino-6-methyl-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

• ChemBase ID: 86503
• Molecular Formular: C4H6N4OS
• Molecular Mass: 158.18164
• Monoisotopic Mass: 158.02623183
• SMILES: n1(c(=O)c(n[nH]c1=S)C)N
• Canonical SMILES: Cc1n[nH]c(=S)n(c1=O)N
• InChI: InChI=1S/C4H6N4OS/c1-2-3(9)8(5)4(10)7-6-2/h5H2,1H3,(H,7,10)
• InChIKey: BRTAAZXLXLRRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methyl-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 4-amino-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
• Synonyms: 4-amino-6-methyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

Database IDs

• MDL Number: MFCD00128785
• PubChem SID: 162073619
• PubChem CID: 1284234

CALCULATED PROPERTIES

• Acid pKa: 7.574182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2750835
• LogD (pH = 7.4): -0.46194756
• Log P: -0.2712782
• Molar Refractivity: 40.9866 cm^3
• Polarizability: 15.353594 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true