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

• ChemBase ID: 124913
• Molecular Formular: C10H11Cl2N3
• Molecular Mass: 244.12044
• Monoisotopic Mass: 243.03300273
• SMILES: n1c(nn(c1)CCc1ccccc1)Cl.Cl
• Canonical SMILES: Clc1ncn(n1)CCc1ccccc1.Cl
• InChI: InChI=1S/C10H10ClN3.ClH/c11-10-12-8-14(13-10)7-6-9-4-2-1-3-5-9;/h1-5,8H,6-7H2;1H
• InChIKey: RVMYBJGAORPVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219266
• PubChem CID: 52997056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6362703
• LogD (pH = 7.4): 2.636271
• Log P: 2.636271
• Molar Refractivity: 69.0017 cm^3
• Polarizability: 21.388945 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl