3-(trichloromethyl)-1,2,4-thiadiazol-5-amine

• ChemBase ID: 79264
• Molecular Formular: C3H2Cl3N3S
• Molecular Mass: 218.49208
• Monoisotopic Mass: 216.90350112
• SMILES: n1c(N)snc1C(Cl)(Cl)Cl
• Canonical SMILES: Nc1snc(n1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C3H2Cl3N3S/c4-3(5,6)1-8-2(7)10-9-1/h(H2,7,8,9)
• InChIKey: QYNMMVVOSGGXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trichloromethyl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(trichloromethyl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-(trichloromethyl)-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD01109217
• PubChem SID: 162044027
• PubChem CID: 602848

CALCULATED PROPERTIES

• Acid pKa: 14.073447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3079932
• LogD (pH = 7.4): 2.3079963
• Log P: 2.3079963
• Molar Refractivity: 45.3924 cm^3
• Polarizability: 16.191362 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true