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

C21H12BrCl2F4N3OS — CID 22065175

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

5-[5-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 22065175) has the molecular formula C21H12BrCl2F4N3OS and a molecular weight of 581.22 g/mol. Its IUPAC name is 5-[5-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 5-[5-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
• PubChem CID: 22065175
• Molecular Formula: C21H12BrCl2F4N3OS
• Molecular Weight: 581.22 g/mol
• Exact Mass: 578.92
• IUPAC Name: 5-[5-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
• SMILES: Cn1nc(-c2c(F)cccc2Cl)nc1-c1sc(-c2ccc(OC(F)(F)C(F)Br)cc2)cc1Cl
• InChI: InChI=1S/C21H12BrCl2F4N3OS/c1-31-19(29-18(30-31)16-12(23)3-2-4-14(16)25)17-13(24)9-15(33-17)10-5-7-11(8-6-10)32-21(27,28)20(22)26/h2-9,20H,1H3
• InChIKey: YCYBGBNKJQXOJT-UHFFFAOYSA-N
• XLogP: 7.99
• 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	581.22
LogP ≤ 5	7.99
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-[5-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?

The IUPAC name of 5-[5-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (CID 22065175) is 5-[5-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.

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

The canonical SMILES for 5-[5-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is Cn1nc(-c2c(F)cccc2Cl)nc1-c1sc(-c2ccc(OC(F)(F)C(F)Br)cc2)cc1Cl.

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

The InChIKey is YCYBGBNKJQXOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrCl2F4N3OS/c1-31-19(29-18(30-31)16-12(23)3-2-4-14(16)25)17-13(24)9-15(33-17)10-5-7-11(8-6-10)32-21(27,28)20(22)26/h2-9,20H,1H3.

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

5-[5-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 581.22 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-3-chlorothiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).