N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 8681
• Molecular Formular: C4H4F3N3S
• Molecular Mass: 183.1548696
• Monoisotopic Mass: 183.0078028
• SMILES: n1nc(sc1NC)C(F)(F)F
• Canonical SMILES: CNc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C4H4F3N3S/c1-8-3-10-9-2(11-3)4(5,6)7/h1H3,(H,8,10)
• InChIKey: ARAFQFMXQDBEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 2-Methylamino-5-(trifluoromethyl)-1,3,4-thiadiazole; N2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine; 2-(Methylamino)-5-(trifluoromethyl)-1,3,4-thiadiazole 97%

Database IDs

• CAS Number: 25366-22-7
• MDL Number: MFCD00042321
• PubChem SID: 160971988
• PubChem CID: 2775323

CALCULATED PROPERTIES

• Log P: 1.1607134
• Molar Refractivity: 36.5072 cm^3
• Polarizability: 11.933994 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.857008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1607131
• LogD (pH = 7.4): 1.1607132

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

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

Product Information

• Purity: 97%