1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride

C19H21ClFN3 — CID 23315452

IUPAC1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride
SMILESCc1ccc(CCC(Cn2cncn2)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C19H20FN3.ClH/c1-15-2-4-16(5-3-15)6-7-18(12-23-14-21-13-22-23)17-8-10-19(20)11-9-17;/h2-5,8-11,13-14,18H,6-7,12H2,1H3;1H
InChIKeyWUIOUGHBTDDZRQ-UHFFFAOYSA-N
MW345.85 g/mol
LogP4.56
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride

1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride (PubChem CID 23315452) has the molecular formula C19H21ClFN3 and a molecular weight of 345.85 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride
PubChem CID23315452
Molecular FormulaC19H21ClFN3
Molecular Weight345.85 g/mol
Exact Mass345.14
IUPAC Name1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride
SMILESCc1ccc(CCC(Cn2cncn2)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C19H20FN3.ClH/c1-15-2-4-16(5-3-15)6-7-18(12-23-14-21-13-22-23)17-8-10-19(20)11-9-17;/h2-5,8-11,13-14,18H,6-7,12H2,1H3;1H
InChIKeyWUIOUGHBTDDZRQ-UHFFFAOYSA-N
XLogP4.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride?
The IUPAC name of 1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride (CID 23315452) is 1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride?
The canonical SMILES for 1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride is Cc1ccc(CCC(Cn2cncn2)c2ccc(F)cc2)cc1.Cl.
What is the InChIKey of 1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride?
The InChIKey is WUIOUGHBTDDZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3.ClH/c1-15-2-4-16(5-3-15)6-7-18(12-23-14-21-13-22-23)17-8-10-19(20)11-9-17;/h2-5,8-11,13-14,18H,6-7,12H2,1H3;1H.
What are the key properties of 1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride?
1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride has a molecular weight of 345.85 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 23315452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).