2-hydrazinyl-5-methyl-1,3,4-thiadiazole

• ChemBase ID: 24774
• Molecular Formular: C3H6N4S
• Molecular Mass: 130.17154
• Monoisotopic Mass: 130.03131721
• SMILES: c1(sc(nn1)C)NN
• Canonical SMILES: Cc1nnc(s1)NN
• InChI: InChI=1S/C3H6N4S/c1-2-6-7-3(5-4)8-2/h4H2,1H3,(H,5,7)
• InChIKey: PSWYDEPZBJNSQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-5-methyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-hydrazinyl-5-methyl-1,3,4-thiadiazole
• Synonyms: 2-Hydrazino-5-methyl-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD07786301
• PubChem SID: 160988081
• PubChem CID: 16484271

CALCULATED PROPERTIES

• Acid pKa: 3.2372715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9412228
• LogD (pH = 7.4): -0.9388958
• Log P: -0.052750755
• Molar Refractivity: 35.0099 cm^3
• Polarizability: 11.6662035 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false