3-chloro-1-(3-phenylpropyl)-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 121015
• Molecular Formular: C11H13Cl2N3
• Molecular Mass: 258.14702
• Monoisotopic Mass: 257.04865279
• SMILES: n1c(nn(c1)CCCc1ccccc1)Cl.Cl
• Canonical SMILES: Clc1ncn(n1)CCCc1ccccc1.Cl
• InChI: InChI=1S/C11H12ClN3.ClH/c12-11-13-9-15(14-11)8-4-7-10-5-2-1-3-6-10;/h1-3,5-6,9H,4,7-8H2;1H
• InChIKey: UPVZSPSPLUPQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215368
• PubChem CID: 71308031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.080839
• LogD (pH = 7.4): 3.0808396
• Log P: 3.0808396
• Molar Refractivity: 73.6027 cm^3
• Polarizability: 23.22792 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl