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

C21H16ClF2N3OS — CID 22065177

IUPAC5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
SMILESCCOc1ccc(-c2cc(Cl)c(-c3nc(-c4c(F)cccc4F)nn3C)s2)cc1
InChIInChI=1S/C21H16ClF2N3OS/c1-3-28-13-9-7-12(8-10-13)17-11-14(22)19(29-17)21-25-20(26-27(21)2)18-15(23)5-4-6-16(18)24/h4-11H,3H2,1-2H3
InChIKeyWNNCZSVANIHWQS-UHFFFAOYSA-N
MW431.90 g/mol
LogP6.21
Rot. Bonds5

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

5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 22065177) has the molecular formula C21H16ClF2N3OS and a molecular weight of 431.90 g/mol. Its IUPAC name is 5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
PubChem CID22065177
Molecular FormulaC21H16ClF2N3OS
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
SMILESCCOc1ccc(-c2cc(Cl)c(-c3nc(-c4c(F)cccc4F)nn3C)s2)cc1
InChIInChI=1S/C21H16ClF2N3OS/c1-3-28-13-9-7-12(8-10-13)17-11-14(22)19(29-17)21-25-20(26-27(21)2)18-15(23)5-4-6-16(18)24/h4-11H,3H2,1-2H3
InChIKeyWNNCZSVANIHWQS-UHFFFAOYSA-N
XLogP6.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 56.21
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-[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

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole (CID 22065177) is 5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole is CCOc1ccc(-c2cc(Cl)c(-c3nc(-c4c(F)cccc4F)nn3C)s2)cc1.
What is the InChIKey of 5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is WNNCZSVANIHWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3OS/c1-3-28-13-9-7-12(8-10-13)17-11-14(22)19(29-17)21-25-20(26-27(21)2)18-15(23)5-4-6-16(18)24/h4-11H,3H2,1-2H3.
What are the key properties of 5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 431.90 g/mol, XLogP of 6.21, 5 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-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).