5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole

C22H15BrClF4N3OS — CID 22065106

About 5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole

5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 22065106) has the molecular formula C22H15BrClF4N3OS and a molecular weight of 560.80 g/mol. Its IUPAC name is 5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
• PubChem CID: 22065106
• Molecular Formula: C22H15BrClF4N3OS
• Molecular Weight: 560.80 g/mol
• Exact Mass: 558.97
• IUPAC Name: 5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
• SMILES: Cc1c(-c2ccc(OC(F)(F)C(F)Br)cc2)csc1-c1nc(-c2c(F)cccc2Cl)nn1C
• InChI: InChI=1S/C22H15BrClF4N3OS/c1-11-14(12-6-8-13(9-7-12)32-22(27,28)21(23)26)10-33-18(11)20-29-19(30-31(20)2)17-15(24)4-3-5-16(17)25/h3-10,21H,1-2H3
• InChIKey: CPEGPXDREMNXQN-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 39.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.80
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?

The IUPAC name of 5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (CID 22065106) is 5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.

What is the SMILES notation for 5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?

The canonical SMILES for 5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is Cc1c(-c2ccc(OC(F)(F)C(F)Br)cc2)csc1-c1nc(-c2c(F)cccc2Cl)nn1C.

What is the InChIKey of 5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?

The InChIKey is CPEGPXDREMNXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClF4N3OS/c1-11-14(12-6-8-13(9-7-12)32-22(27,28)21(23)26)10-33-18(11)20-29-19(30-31(20)2)17-15(24)4-3-5-16(17)25/h3-10,21H,1-2H3.

What are the key properties of 5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?

5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 560.80 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).