6-(4-hydroxyphenyl)-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 114701
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: [nH]1c(=O)c(nnc1S)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nnc([nH]c1=O)S
• InChI: InChI=1S/C9H7N3O2S/c13-6-3-1-5(2-4-6)7-8(14)10-9(15)12-11-7/h1-4,13H,(H2,10,12,14,15)
• InChIKey: SEAGTQXQXJNDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06762675
• PubChem SID: 162099857
• PubChem CID: 7147103

CALCULATED PROPERTIES

• Acid pKa: 6.2082195
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3526146
• LogD (pH = 7.4): 0.5090999
• Log P: 1.4242612
• Molar Refractivity: 57.4072 cm^3
• Polarizability: 21.50548 Å^3
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.16153

Product Information

• Purity: 95+%