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

• ChemBase ID: 33871
• Molecular Formular: C4H5N5S
• Molecular Mass: 155.181
• Monoisotopic Mass: 155.02656619
• SMILES: n12c(sc(n2)N)nnc1C
• Canonical SMILES: Nc1nn2c(s1)nnc2C
• InChI: InChI=1S/C4H5N5S/c1-2-6-7-4-9(2)8-3(5)10-4/h1H3,(H2,5,8)
• InChIKey: MSEQOANGAYRVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3176-51-0
• MDL Number: MFCD06653189
• PubChem SID: 160997178
• PubChem CID: 254571

CALCULATED PROPERTIES

• Acid pKa: 14.5898695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22250453
• LogD (pH = 7.4): -0.22250009
• Log P: -0.2225
• Molar Refractivity: 60.4397 cm^3
• Polarizability: 13.289688 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false