5-(5-methylfuran-2-yl)-1,2,4-triazine-3-thiol

• ChemBase ID: 36560
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: c1c(nc(nn1)S)c1ccc(o1)C
• Canonical SMILES: Sc1nncc(n1)c1ccc(o1)C
• InChI: InChI=1S/C8H7N3OS/c1-5-2-3-7(12-5)6-4-9-11-8(13)10-6/h2-4H,1H3,(H,10,11,13)
• InChIKey: UYPCCAIIANXIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methylfuran-2-yl)-1,2,4-triazine-3-thiol
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-1,2,4-triazine-3-thiol
• Synonyms: 5-(5-Methyl-2-furyl)-1,2,4-triazine-3-thiol

Database IDs

• MDL Number: MFCD12027836
• PubChem SID: 160999867
• PubChem CID: 25220244

CALCULATED PROPERTIES

• Acid pKa: 8.950108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1346941
• LogD (pH = 7.4): 1.123233
• Log P: 1.1348424
• Molar Refractivity: 52.8462 cm^3
• Polarizability: 20.330664 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false