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

C22H19ClFN3OS — CID 22065127

IUPAC3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCCOc1cccc(-c2scc(-c3nc(-c4c(F)cccc4Cl)nn3C)c2C)c1
InChIInChI=1S/C22H19ClFN3OS/c1-4-28-15-8-5-7-14(11-15)20-13(2)16(12-29-20)22-25-21(26-27(22)3)19-17(23)9-6-10-18(19)24/h5-12H,4H2,1-3H3
InChIKeyLNVOLIZDNQGQSI-UHFFFAOYSA-N
MW427.93 g/mol
LogP6.38
Rot. Bonds5

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

3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole (PubChem CID 22065127) has the molecular formula C22H19ClFN3OS and a molecular weight of 427.93 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
PubChem CID22065127
Molecular FormulaC22H19ClFN3OS
Molecular Weight427.93 g/mol
Exact Mass427.09
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCCOc1cccc(-c2scc(-c3nc(-c4c(F)cccc4Cl)nn3C)c2C)c1
InChIInChI=1S/C22H19ClFN3OS/c1-4-28-15-8-5-7-14(11-15)20-13(2)16(12-29-20)22-25-21(26-27(22)3)19-17(23)9-6-10-18(19)24/h5-12H,4H2,1-3H3
InChIKeyLNVOLIZDNQGQSI-UHFFFAOYSA-N
XLogP6.38
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-{[2-(4-chloro-3-methylphenoxy)ethyl]thio}-4-methyl-5-(2-thienyl)-4H-1,2,4-triazole
CID 2201485
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole (CID 22065127) is 3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole is CCOc1cccc(-c2scc(-c3nc(-c4c(F)cccc4Cl)nn3C)c2C)c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The InChIKey is LNVOLIZDNQGQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3OS/c1-4-28-15-8-5-7-14(11-15)20-13(2)16(12-29-20)22-25-21(26-27(22)3)19-17(23)9-6-10-18(19)24/h5-12H,4H2,1-3H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole has a molecular weight of 427.93 g/mol, XLogP of 6.38, 5 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)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).