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

• ChemBase ID: 58412
• Molecular Formular: C4H6N4OS
• Molecular Mass: 158.18164
• Monoisotopic Mass: 158.02623183
• SMILES: s1c(c(nn1)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1snnc1C
• InChI: InChI=1S/C4H6N4OS/c1-2-3(4(9)6-5)10-8-7-2/h5H2,1H3,(H,6,9)
• InChIKey: OIZCCHUUSZFPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2,3-thiadiazole-5-carbohydrazide
• IUPAC Traditional name: 4-methyl-1,2,3-thiadiazole-5-carbohydrazide
• Synonyms: 4-Methyl-1,2,3-thiadiazole-5-carbohydrazide; 4-Methyl-1,2,3-thiadiazole-5-carboxylic acid hydrazide; 4-甲基-1,2,3-噻二唑-5-羧酸酰肼

Database IDs

• CAS Number: 75423-15-3
• MDL Number: MFCD00052212
• PubChem SID: 24878893; 162063175
• PubChem CID: 1419752

CALCULATED PROPERTIES

• Acid pKa: 10.009974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6204949
• LogD (pH = 7.4): -0.62099135
• Log P: -0.6200424
• Molar Refractivity: 38.2941 cm^3
• Polarizability: 13.486087 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145 °C(lit.); 143-145°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H6N4OS

DETAILS

Sigma Aldrich - 546399

Packaging
1 g in glass bottle