5-hydroxy-3-(methylsulfanyl)-1,2,4-triazine-6-carboxamide

• ChemBase ID: 804455
• Molecular Formular: C5H6N4O2S
• Molecular Mass: 186.19174
• Monoisotopic Mass: 186.02114645
• SMILES: n1nc(nc(c1C(=O)N)O)SC
• Canonical SMILES: CSc1nnc(c(n1)O)C(=O)N
• InChI: InChI=1S/C5H6N4O2S/c1-12-5-7-4(11)2(3(6)10)8-9-5/h1H3,(H2,6,10)(H,7,9,11)
• InChIKey: YVGNTFVXRWAXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(methylsulfanyl)-1,2,4-triazine-6-carboxamide
• IUPAC Traditional name: 5-hydroxy-3-(methylsulfanyl)-1,2,4-triazine-6-carboxamide
• Synonyms: 5-HYDROXY-3-(METHYLTHIO)-1,2,4-TRIAZINE-6-CARBOXAMIDE

Database IDs

• CAS Number: 89323-15-9

CALCULATED PROPERTIES

• Acid pKa: 10.115532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5543499
• LogD (pH = 7.4): 0.55423284
• Log P: 0.5543515
• Molar Refractivity: 46.2913 cm^3
• Polarizability: 16.214682 Å^3
• Polar Surface Area: 101.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%