4-amino-5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71898
• Molecular Formular: C10H10N4O3S
• Molecular Mass: 266.2764
• Monoisotopic Mass: 266.0473612
• SMILES: n1(c(nnc1COc1cc2c(cc1)OCO2)S)N
• Canonical SMILES: Nn1c(COc2ccc3c(c2)OCO3)nnc1S
• InChI: InChI=1S/C10H10N4O3S/c11-14-9(12-13-10(14)18)4-15-6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5,11H2,(H,13,18)
• InChIKey: BYHZJNRZNWZUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-[(1,3-benzodioxol-5-yloxy)-methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162103788
• PubChem CID: 3087630

CALCULATED PROPERTIES

• Acid pKa: 7.015266
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.04321496
• LogD (pH = 7.4): -0.5275137
• Log P: -0.030615922
• Molar Refractivity: 68.7766 cm^3
• Polarizability: 25.140688 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT