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

• ChemBase ID: 71866
• Molecular Formular: C9H8N4OS
• Molecular Mass: 220.25102
• Monoisotopic Mass: 220.0418819
• SMILES: c1(nnc(n(c1=O)N)S)c1ccccc1
• Canonical SMILES: Sc1nnc(c(=O)n1N)c1ccccc1
• InChI: InChI=1S/C9H8N4OS/c10-13-8(14)7(11-12-9(13)15)6-4-2-1-3-5-6/h1-5H,10H2,(H,12,15)
• InChIKey: URPPDVOLORWAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103779
• PubChem CID: 4096251

CALCULATED PROPERTIES

• Acid pKa: 6.311602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3733048
• LogD (pH = 7.4): 0.58347183
• Log P: 1.431351
• Molar Refractivity: 59.9104 cm^3
• Polarizability: 22.301949 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT