3-chloro-5-ethyl-1H-1,2,4-triazole

• ChemBase ID: 58714
• Molecular Formular: C4H6ClN3
• Molecular Mass: 131.56354
• Monoisotopic Mass: 131.02502489
• SMILES: n1c(n[nH]c1CC)Cl
• Canonical SMILES: CCc1nc(n[nH]1)Cl
• InChI: InChI=1S/C4H6ClN3/c1-2-3-6-4(5)8-7-3/h2H2,1H3,(H,6,7,8)
• InChIKey: YUBDSCDHVGFJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-ethyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-5-ethyl-1H-1,2,4-triazole
• Synonyms: 3-Chloro-5-ethyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD16090057
• PubChem SID: 162063477
• PubChem CID: 49651905

CALCULATED PROPERTIES

• Acid pKa: 8.931741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3229009
• LogD (pH = 7.4): 1.3107914
• Log P: 1.3230611
• Molar Refractivity: 33.4857 cm^3
• Polarizability: 11.947257 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