1-(3-chloropropyl)-1H-1,2,4-triazole

• ChemBase ID: 258183
• Molecular Formular: C5H8ClN3
• Molecular Mass: 145.59012
• Monoisotopic Mass: 145.04067495
• SMILES: n1cnn(c1)CCCCl
• Canonical SMILES: ClCCCn1cncn1
• InChI: InChI=1S/C5H8ClN3/c6-2-1-3-9-5-7-4-8-9/h4-5H,1-3H2
• InChIKey: BRPMWJHBNGWLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(3-chloropropyl)-1,2,4-triazole
• Synonyms: 1-(3-chloropropyl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD09737465
• PubChem SID: 164314093
• PubChem CID: 16790688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43879083
• LogD (pH = 7.4): 0.43903273
• Log P: 0.4390358
• Molar Refractivity: 48.3442 cm^3
• Polarizability: 13.5865965 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.49

Product Information

• Purity: 95%