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

• ChemBase ID: 122285
• Molecular Formular: C3H3N5S
• Molecular Mass: 141.15442
• Monoisotopic Mass: 141.01091612
• SMILES: n12c(sc(n1)N)nnc2
• Canonical SMILES: Nc1nn2c(s1)nnc2
• InChI: InChI=1S/C3H3N5S/c4-2-7-8-1-5-6-3(8)9-2/h1H,(H2,4,7)
• InChIKey: RZLGDPOWDCAEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3176-50-9
• MDL Number: MFCD04621647
• PubChem SID: 162216638
• PubChem CID: 254565

CALCULATED PROPERTIES

• Acid pKa: 14.577032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50530094
• LogD (pH = 7.4): -0.50530005
• Log P: -0.5053
• Molar Refractivity: 55.999 cm^3
• Polarizability: 11.56128 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): -0.704

Product Information

• Purity: 95%