3-(4-amino-5-oxo-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid

• ChemBase ID: 83421
• Molecular Formular: C6H8N4O3S
• Molecular Mass: 216.21772
• Monoisotopic Mass: 216.03171114
• SMILES: n1(c(=O)c(n[nH]c1=S)CCC(=O)O)N
• Canonical SMILES: Nn1c(=O)c(CCC(=O)O)n[nH]c1=S
• InChI: InChI=1S/C6H8N4O3S/c7-10-5(13)3(1-2-4(11)12)8-9-6(10)14/h1-2,7H2,(H,9,14)(H,11,12)
• InChIKey: UDRLQUBSFWAFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-5-oxo-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid
• IUPAC Traditional name: 3-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanoic acid
• Synonyms: 3-(4-amino-5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid

Database IDs

• MDL Number: MFCD00662913
• PubChem SID: 162070539
• PubChem CID: 1274346

CALCULATED PROPERTIES

• Acid pKa: 4.2242985
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7724413
• LogD (pH = 7.4): -3.6746957
• Log P: -0.6349396
• Molar Refractivity: 51.8799 cm^3
• Polarizability: 19.651367 Å^3
• Polar Surface Area: 108.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true