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

• ChemBase ID: 36712
• Molecular Formular: C10H7N3O2S
• Molecular Mass: 233.24648
• Monoisotopic Mass: 233.02589748
• SMILES: c1c(nc(nn1)S)c1cc2c(cc1)OCO2
• Canonical SMILES: Sc1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H7N3O2S/c16-10-12-7(4-11-13-10)6-1-2-8-9(3-6)15-5-14-8/h1-4H,5H2,(H,12,13,16)
• InChIKey: JHNXRGQGVVSOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazine-3-thiol
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazine-3-thiol
• Synonyms: 5-(1,3-Benzodioxol-5-yl)-1,2,4-triazine-3-thiol

Database IDs

• MDL Number: MFCD12027980
• PubChem SID: 161000019
• PubChem CID: 25220387

CALCULATED PROPERTIES

• Acid pKa: 8.922869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4981098
• LogD (pH = 7.4): 1.4859184
• Log P: 1.4982679
• Molar Refractivity: 61.0725 cm^3
• Polarizability: 24.152973 Å^3
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false