2-hydrazinyl-5-(trifluoromethyl)-1,3,4-thiadiazole

• ChemBase ID: 41175
• Molecular Formular: C3H3F3N4S
• Molecular Mass: 184.1429296
• Monoisotopic Mass: 184.00305178
• SMILES: s1c(nnc1C(F)(F)F)NN
• Canonical SMILES: NNc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C3H3F3N4S/c4-3(5,6)1-9-10-2(8-7)11-1/h7H2,(H,8,10)
• InChIKey: SKFBUURCTZKJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07786303
• PubChem SID: 162045938
• PubChem CID: 24213735

CALCULATED PROPERTIES

• Acid pKa: 2.0036933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42647073
• LogD (pH = 7.4): -0.42633593
• Log P: 1.0795779
• Molar Refractivity: 36.0201 cm^3
• Polarizability: 11.608428 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 132 °C; 129-132°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%