3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

• ChemBase ID: 35487
• Molecular Formular: C5H7N5S
• Molecular Mass: 169.20758
• Monoisotopic Mass: 169.04221625
• SMILES: n12c(sc(n1)N)nnc2CC
• Canonical SMILES: CCc1nnc2n1nc(s2)N
• InChI: InChI=1S/C5H7N5S/c1-2-3-7-8-5-10(3)9-4(6)11-5/h2H2,1H3,(H2,6,9)
• InChIKey: IAPPTBCWQNIGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• IUPAC Traditional name: 3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• Synonyms: 3-Ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

Database IDs

• CAS Number: 3176-52-1
• MDL Number: MFCD06803568
• PubChem SID: 160998794
• PubChem CID: 15364308

CALCULATED PROPERTIES

• Acid pKa: 14.588007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5011665
• LogD (pH = 7.4): 0.5011701
• Log P: 0.50117016
• Molar Refractivity: 65.0666 cm^3
• Polarizability: 15.097917 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