3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole

• ChemBase ID: 57541
• Molecular Formular: C3HBrF3N3
• Molecular Mass: 215.9593496
• Monoisotopic Mass: 214.93059371
• SMILES: c1(nc(n[nH]1)Br)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(n1)Br)(F)F
• InChI: InChI=1S/C3HBrF3N3/c4-2-8-1(9-10-2)3(5,6)7/h(H,8,9,10)
• InChIKey: ZHLNRDIDHQSRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole
• Synonyms: 3-Bromo-5-(trifluoromethyl)-1H-1,2,4-triazole; 3-Bromo-5-(trifluoromethyl)-1H-1,2,4-triazole

Database IDs

• CAS Number: 1185320-36-8
• MDL Number: MFCD12827526
• PubChem SID: 162062304
• PubChem CID: 21134654

CALCULATED PROPERTIES

• Acid pKa: 5.534972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6306984
• LogD (pH = 7.4): 0.47987387
• Log P: 1.9049066
• Molar Refractivity: 32.4679 cm^3
• Polarizability: 11.392554 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C3HBrF3N3

DETAILS

Sigma Aldrich - CBR00318

Other Notes
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Legal Information
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