3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole

C24H21BrClN3O — CID 167431729

IUPAC3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole
SMILESCCCCc1nc(-c2ccc(Br)cc2)nn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21BrClN3O/c1-2-3-4-23-27-24(17-5-7-18(25)8-6-17)28-29(23)20-11-15-22(16-12-20)30-21-13-9-19(26)10-14-21/h5-16H,2-4H2,1H3
InChIKeyACABQOQZBSLOSO-UHFFFAOYSA-N
MW482.81 g/mol
LogP7.49
Rot. Bonds7

About 3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole

3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole (PubChem CID 167431729) has the molecular formula C24H21BrClN3O and a molecular weight of 482.81 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole
PubChem CID167431729
Molecular FormulaC24H21BrClN3O
Molecular Weight482.81 g/mol
Exact Mass481.06
IUPAC Name3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole
SMILESCCCCc1nc(-c2ccc(Br)cc2)nn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21BrClN3O/c1-2-3-4-23-27-24(17-5-7-18(25)8-6-17)28-29(23)20-11-15-22(16-12-20)30-21-13-9-19(26)10-14-21/h5-16H,2-4H2,1H3
InChIKeyACABQOQZBSLOSO-UHFFFAOYSA-N
XLogP7.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.81
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole 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 3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole (CID 167431729) is 3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole is CCCCc1nc(-c2ccc(Br)cc2)nn1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole?
The InChIKey is ACABQOQZBSLOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClN3O/c1-2-3-4-23-27-24(17-5-7-18(25)8-6-17)28-29(23)20-11-15-22(16-12-20)30-21-13-9-19(26)10-14-21/h5-16H,2-4H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole?
3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole has a molecular weight of 482.81 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 167431729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).