3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

• ChemBase ID: 33872
• Molecular Formular: C7H5N5OS
• Molecular Mass: 207.2125
• Monoisotopic Mass: 207.02148081
• SMILES: n12c(sc(n2)N)nnc1c1occc1
• Canonical SMILES: Nc1nn2c(s1)nnc2c1ccco1
• InChI: InChI=1S/C7H5N5OS/c8-6-11-12-5(4-2-1-3-13-4)9-10-7(12)14-6/h1-3H,(H2,8,11)
• InChIKey: LUHCRXCYQYJIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• IUPAC Traditional name: 3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• Synonyms: 3-(2-Furyl)[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazol-6-amine; 3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

Database IDs

• MDL Number: MFCD06653190
• PubChem SID: 160997179
• PubChem CID: 4715119

CALCULATED PROPERTIES

• Acid pKa: 14.549101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63879985
• LogD (pH = 7.4): 0.63879997
• Log P: 0.6388
• Molar Refractivity: 83.4915 cm^3
• Polarizability: 18.641047 Å^3
• Polar Surface Area: 82.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false