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

• ChemBase ID: 56260
• Molecular Formular: C5H8BrN3
• Molecular Mass: 190.04112
• Monoisotopic Mass: 188.99015927
• SMILES: n1c(n[nH]c1C(C)C)Br
• Canonical SMILES: CC(c1[nH]nc(n1)Br)C
• InChI: InChI=1S/C5H8BrN3/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H,7,8,9)
• InChIKey: AKCNQAAURKMZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-isopropyl-1H-1,2,4-triazole
• Synonyms: 3-Bromo-5-isopropyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 141831-72-3
• MDL Number: MFCD12197751
• PubChem SID: 162061023
• PubChem CID: 45493723

CALCULATED PROPERTIES

• Acid pKa: 8.399661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0155587
• LogD (pH = 7.4): 1.9757378
• Log P: 2.0161002
• Molar Refractivity: 40.6591 cm^3
• Polarizability: 14.783326 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