5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole

C21H15BrCl2FN3OS — CID 22065119

IUPAC5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCCOc1ccc(-c2sc(-c3nc(-c4c(F)cccc4Cl)nn3C)c(Cl)c2Br)cc1
InChIInChI=1S/C21H15BrCl2FN3OS/c1-3-29-12-9-7-11(8-10-12)18-16(22)17(24)19(30-18)21-26-20(27-28(21)2)15-13(23)5-4-6-14(15)25/h4-10H,3H2,1-2H3
InChIKeyKXZZOTZTVKNMNJ-UHFFFAOYSA-N
MW527.25 g/mol
LogP7.48
Rot. Bonds5

About 5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole

5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 22065119) has the molecular formula C21H15BrCl2FN3OS and a molecular weight of 527.25 g/mol. Its IUPAC name is 5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
PubChem CID22065119
Molecular FormulaC21H15BrCl2FN3OS
Molecular Weight527.25 g/mol
Exact Mass524.95
IUPAC Name5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCCOc1ccc(-c2sc(-c3nc(-c4c(F)cccc4Cl)nn3C)c(Cl)c2Br)cc1
InChIInChI=1S/C21H15BrCl2FN3OS/c1-3-29-12-9-7-11(8-10-12)18-16(22)17(24)19(30-18)21-26-20(27-28(21)2)15-13(23)5-4-6-14(15)25/h4-10H,3H2,1-2H3
InChIKeyKXZZOTZTVKNMNJ-UHFFFAOYSA-N
XLogP7.48
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.25
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-Bromo-3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 12993682
3-(2-Chloro-6-fluorophenyl)-5-[5-[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole
CID 22065096
5-[3-Chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
CID 22065097
5-{4-[4-(2-Bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthien-2-yl}-3-(2-chloro-6-fluorophenyl)-1-methyl-1h-1,2,4-triazole
CID 22065106
1-Methyl-3-(2-chloro-6-fluorophenyl)-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-2-thienyl]-1H-1,2,4-triazole
CID 22065107
3-(2-Chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole
CID 22065108
5-[3-Chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 22065111
3-(2-Chloro-6-fluorophenyl)-5-[4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole
CID 22065113
5-[3-Chloro-5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 22065158
3-(2-Chloro-6-fluorophenyl)-5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1-methyl-1,2,4-triazole
CID 22065163
3-(2-Chloro-6-fluorophenyl)-5-[4-[4-(2,2-dichloro-1-fluoroethenoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole
CID 22065165
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (CID 22065119) is 5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is CCOc1ccc(-c2sc(-c3nc(-c4c(F)cccc4Cl)nn3C)c(Cl)c2Br)cc1.
What is the InChIKey of 5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is KXZZOTZTVKNMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl2FN3OS/c1-3-29-12-9-7-11(8-10-12)18-16(22)17(24)19(30-18)21-26-20(27-28(21)2)15-13(23)5-4-6-14(15)25/h4-10H,3H2,1-2H3.
What are the key properties of 5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 527.25 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).