3-chloro-5-methyl-1-(2-phenylethyl)-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 124914
• Molecular Formular: C11H13Cl2N3
• Molecular Mass: 258.14702
• Monoisotopic Mass: 257.04865279
• SMILES: n1c(nn(c1C)CCc1ccccc1)Cl.Cl
• Canonical SMILES: Clc1nn(c(n1)C)CCc1ccccc1.Cl
• InChI: InChI=1S/C11H12ClN3.ClH/c1-9-13-11(12)14-15(9)8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H
• InChIKey: USYYYOZKQCSIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methyl-1-(2-phenylethyl)-1H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole hydrochloride
• Synonyms: 3-chloro-5-methyl-1-phenethyl-1H-1,2,4-triazole hydrochloride

Database IDs

• PubChem SID: 162219267
• PubChem CID: 52997057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7593324
• LogD (pH = 7.4): 2.7593355
• Log P: 2.7593355
• Molar Refractivity: 73.4424 cm^3
• Polarizability: 23.148201 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl