1,2,3-thiadiazole-4-carbohydrazide

• ChemBase ID: 40077
• Molecular Formular: C3H4N4OS
• Molecular Mass: 144.15506
• Monoisotopic Mass: 144.01058177
• SMILES: c1(nnsc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1csnn1
• InChI: InChI=1S/C3H4N4OS/c4-5-3(8)2-1-9-7-6-2/h1H,4H2,(H,5,8)
• InChIKey: GBBQRNGEDIWRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-thiadiazole-4-carbohydrazide
• IUPAC Traditional name: 1,2,3-thiadiazole-4-carbohydrazide
• Synonyms: 1,2,3-Thiadiazole-4-carbohydrazide; 1,2,3-Thiadiazole-4-carboxylic acid hydrazide

Database IDs

• CAS Number: 4100-18-9
• MDL Number: MFCD00708766
• PubChem SID: 162044840
• PubChem CID: 72720

CALCULATED PROPERTIES

• Acid pKa: 11.143202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4984058
• LogD (pH = 7.4): -0.49807623
• Log P: -0.49800164
• Molar Refractivity: 33.5465 cm^3
• Polarizability: 11.758725 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209 °C; 207-209°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%