4-amino-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71873
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: n1(c(nnc1C1Oc2c(OC1)cccc2)S)N
• Canonical SMILES: Nn1c(S)nnc1C1COc2c(O1)cccc2
• InChI: InChI=1S/C10H10N4O2S/c11-14-9(12-13-10(14)17)8-5-15-6-3-1-2-4-7(6)16-8/h1-4,8H,5,11H2,(H,13,17)
• InChIKey: SCESYRFXYMDSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD02227482
• PubChem SID: 162037219
• PubChem CID: 5200023

CALCULATED PROPERTIES

• Acid pKa: 7.264738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22175498
• LogD (pH = 7.4): -0.123322144
• Log P: 0.22891068
• Molar Refractivity: 67.2492 cm^3
• Polarizability: 24.419476 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.389

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%