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

• ChemBase ID: 33873
• Molecular Formular: C7H5N5S2
• Molecular Mass: 223.2781
• Monoisotopic Mass: 222.99863719
• SMILES: n12c(sc(n2)N)nnc1c1sccc1
• Canonical SMILES: Nc1nn2c(s1)nnc2c1cccs1
• InChI: InChI=1S/C7H5N5S2/c8-6-11-12-5(4-2-1-3-13-4)9-10-7(12)14-6/h1-3H,(H2,8,11)
• InChIKey: XEMVVTSATQCRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06653187
• PubChem SID: 160997180
• PubChem CID: 4715117

CALCULATED PROPERTIES

• Acid pKa: 14.5590315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1057997
• LogD (pH = 7.4): 1.1057999
• Log P: 1.1058
• Molar Refractivity: 87.9905 cm^3
• Polarizability: 20.41243 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false