4-sulfanyl-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 267626
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: n12c(c(=O)[nH]nc1S)ccc2
• Canonical SMILES: O=c1[nH]nc(n2c1ccc2)S
• InChI: InChI=1S/C6H5N3OS/c10-5-4-2-1-3-9(4)6(11)8-7-5/h1-3H,(H,7,10)(H,8,11)
• InChIKey: KWCOMGMOSLLKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfanyl-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 4-sulfanyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 4-sulfanyl-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

Database IDs

• MDL Number: MFCD16547601
• PubChem SID: 164323536
• PubChem CID: 47003063

CALCULATED PROPERTIES

• Acid pKa: 11.726473
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7414903
• LogD (pH = 7.4): 0.7415071
• Log P: 0.7415257
• Molar Refractivity: 43.064 cm^3
• Polarizability: 15.846795 Å^3
• Polar Surface Area: 46.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.15

Product Information

• Purity: 95%