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

C21H14ClF4N3OS — CID 22065107

IUPAC3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc(-c2c(F)cccc2Cl)nn1C
InChIInChI=1S/C21H14ClF4N3OS/c1-11-10-16(12-6-8-13(9-7-12)30-21(24,25)26)31-18(11)20-27-19(28-29(20)2)17-14(22)4-3-5-15(17)23/h3-10H,1-2H3
InChIKeyHOMVNDRNAQBFJR-UHFFFAOYSA-N
MW467.88 g/mol
LogP6.88
Rot. Bonds4

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

3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole (PubChem CID 22065107) has the molecular formula C21H14ClF4N3OS and a molecular weight of 467.88 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole
PubChem CID22065107
Molecular FormulaC21H14ClF4N3OS
Molecular Weight467.88 g/mol
Exact Mass467.05
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc(-c2c(F)cccc2Cl)nn1C
InChIInChI=1S/C21H14ClF4N3OS/c1-11-10-16(12-6-8-13(9-7-12)30-21(24,25)26)31-18(11)20-27-19(28-29(20)2)17-14(22)4-3-5-15(17)23/h3-10H,1-2H3
InChIKeyHOMVNDRNAQBFJR-UHFFFAOYSA-N
XLogP6.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 56.88
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
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 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole (CID 22065107) is 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole is Cc1cc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc(-c2c(F)cccc2Cl)nn1C.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole?
The InChIKey is HOMVNDRNAQBFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N3OS/c1-11-10-16(12-6-8-13(9-7-12)30-21(24,25)26)31-18(11)20-27-19(28-29(20)2)17-14(22)4-3-5-15(17)23/h3-10H,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole has a molecular weight of 467.88 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1,2,4-triazole is sourced from PubChem (CID 22065107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).