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

C20H11ClF5N3OS — CID 22065097

IUPAC5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2F)nc1-c1sc(-c2ccc(OC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C20H11ClF5N3OS/c1-29-19(27-18(28-29)16-13(22)3-2-4-14(16)23)17-12(21)9-15(31-17)10-5-7-11(8-6-10)30-20(24,25)26/h2-9H,1H3
InChIKeyULMWCIVOMDNKPG-UHFFFAOYSA-N
MW471.84 g/mol
LogP6.71
Rot. Bonds4

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

5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 22065097) has the molecular formula C20H11ClF5N3OS and a molecular weight of 471.84 g/mol. Its IUPAC name is 5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
PubChem CID22065097
Molecular FormulaC20H11ClF5N3OS
Molecular Weight471.84 g/mol
Exact Mass471.02
IUPAC Name5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2F)nc1-c1sc(-c2ccc(OC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C20H11ClF5N3OS/c1-29-19(27-18(28-29)16-13(22)3-2-4-14(16)23)17-12(21)9-15(31-17)10-5-7-11(8-6-10)30-20(24,25)26/h2-9H,1H3
InChIKeyULMWCIVOMDNKPG-UHFFFAOYSA-N
XLogP6.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.84
LogP ≤ 56.71
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-{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
4-[5-[5-(2-Chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-3-yl]phenol
CID 22065139
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole (CID 22065097) is 5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole is Cn1nc(-c2c(F)cccc2F)nc1-c1sc(-c2ccc(OC(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is ULMWCIVOMDNKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF5N3OS/c1-29-19(27-18(28-29)16-13(22)3-2-4-14(16)23)17-12(21)9-15(31-17)10-5-7-11(8-6-10)30-20(24,25)26/h2-9H,1H3.
What are the key properties of 5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 471.84 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).