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

C21H13ClF5N3OS — CID 22065150

IUPAC3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCc1c(-c2nc(-c3c(F)cccc3Cl)nn2C)csc1-c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C21H13ClF5N3OS/c1-10-13(20-28-19(29-30(20)2)17-14(22)4-3-5-15(17)23)9-32-18(10)12-7-6-11(8-16(12)24)31-21(25,26)27/h3-9H,1-2H3
InChIKeyMIEBNCKLQFZJGO-UHFFFAOYSA-N
MW485.87 g/mol
LogP7.02
Rot. Bonds4

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

3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole (PubChem CID 22065150) has the molecular formula C21H13ClF5N3OS and a molecular weight of 485.87 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
PubChem CID22065150
Molecular FormulaC21H13ClF5N3OS
Molecular Weight485.87 g/mol
Exact Mass485.04
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCc1c(-c2nc(-c3c(F)cccc3Cl)nn2C)csc1-c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C21H13ClF5N3OS/c1-10-13(20-28-19(29-30(20)2)17-14(22)4-3-5-15(17)23)9-32-18(10)12-7-6-11(8-16(12)24)31-21(25,26)27/h3-9H,1-2H3
InChIKeyMIEBNCKLQFZJGO-UHFFFAOYSA-N
XLogP7.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.87
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole (CID 22065150) is 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole is Cc1c(-c2nc(-c3c(F)cccc3Cl)nn2C)csc1-c1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The InChIKey is MIEBNCKLQFZJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF5N3OS/c1-10-13(20-28-19(29-30(20)2)17-14(22)4-3-5-15(17)23)9-32-18(10)12-7-6-11(8-16(12)24)31-21(25,26)27/h3-9H,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole has a molecular weight of 485.87 g/mol, XLogP of 7.02, 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)-5-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).