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

C20H10BrCl2F4N3OS — CID 12993682

IUPAC5-[4-bromo-3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1sc(-c2ccc(OC(F)(F)F)cc2)c(Br)c1Cl
InChIInChI=1S/C20H10BrCl2F4N3OS/c1-30-19(28-18(29-30)13-11(22)3-2-4-12(13)24)17-15(23)14(21)16(32-17)9-5-7-10(8-6-9)31-20(25,26)27/h2-8H,1H3
InChIKeyWZKZFIMDRBCIQS-UHFFFAOYSA-N
MW567.19 g/mol
LogP7.98
Rot. Bonds4

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

5-[4-bromo-3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 12993682) has the molecular formula C20H10BrCl2F4N3OS and a molecular weight of 567.19 g/mol. Its IUPAC name is 5-[4-bromo-3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-bromo-3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
PubChem CID12993682
Molecular FormulaC20H10BrCl2F4N3OS
Molecular Weight567.19 g/mol
Exact Mass564.90
IUPAC Name5-[4-bromo-3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1sc(-c2ccc(OC(F)(F)F)cc2)c(Br)c1Cl
InChIInChI=1S/C20H10BrCl2F4N3OS/c1-30-19(28-18(29-30)13-11(22)3-2-4-12(13)24)17-15(23)14(21)16(32-17)9-5-7-10(8-6-9)31-20(25,26)27/h2-8H,1H3
InChIKeyWZKZFIMDRBCIQS-UHFFFAOYSA-N
XLogP7.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.19
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-Bromo-3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 22065119
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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (CID 12993682) is 5-[4-bromo-3-chloro-5-[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is Cn1nc(-c2c(F)cccc2Cl)nc1-c1sc(-c2ccc(OC(F)(F)F)cc2)c(Br)c1Cl.
What is the InChIKey of 5-[4-bromo-3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is WZKZFIMDRBCIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BrCl2F4N3OS/c1-30-19(28-18(29-30)13-11(22)3-2-4-12(13)24)17-15(23)14(21)16(32-17)9-5-7-10(8-6-9)31-20(25,26)27/h2-8H,1H3.
What are the key properties of 5-[4-bromo-3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
5-[4-bromo-3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 567.19 g/mol, XLogP of 7.98, 4 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-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 12993682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).