5-bromo-3-cyclopentyl-1H-1,2,4-triazole

• ChemBase ID: 58281
• Molecular Formular: C7H10BrN3
• Molecular Mass: 216.0784
• Monoisotopic Mass: 215.00580934
• SMILES: n1c(n[nH]c1Br)C1CCCC1
• Canonical SMILES: Brc1[nH]nc(n1)C1CCCC1
• InChI: InChI=1S/C7H10BrN3/c8-7-9-6(10-11-7)5-3-1-2-4-5/h5H,1-4H2,(H,9,10,11)
• InChIKey: NNCJNEWZPHAAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-cyclopentyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-cyclopentyl-2H-1,2,4-triazole
• Synonyms: 5-Bromo-3-cyclopentyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 1210976-47-8
• MDL Number: MFCD13188624
• PubChem SID: 162063044
• PubChem CID: 45791280

CALCULATED PROPERTIES

• Acid pKa: 7.7127614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8552895
• LogD (pH = 7.4): 2.6915567
• Log P: 2.8578694
• Molar Refractivity: 47.7699 cm^3
• Polarizability: 17.678492 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