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

C21H13ClF5N3S — CID 22065124

IUPAC3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCc1c(-c2nc(-c3c(F)cccc3Cl)nn2C)csc1-c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H13ClF5N3S/c1-10-12(9-31-18(10)11-5-3-6-13(17(11)24)21(25,26)27)20-28-19(29-30(20)2)16-14(22)7-4-8-15(16)23/h3-9H,1-2H3
InChIKeyZYPXGPMZANKUQU-UHFFFAOYSA-N
MW469.87 g/mol
LogP7.14
Rot. Bonds3

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

3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole (PubChem CID 22065124) has the molecular formula C21H13ClF5N3S and a molecular weight of 469.87 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
PubChem CID22065124
Molecular FormulaC21H13ClF5N3S
Molecular Weight469.87 g/mol
Exact Mass469.04
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCc1c(-c2nc(-c3c(F)cccc3Cl)nn2C)csc1-c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H13ClF5N3S/c1-10-12(9-31-18(10)11-5-3-6-13(17(11)24)21(25,26)27)20-28-19(29-30(20)2)16-14(22)7-4-8-15(16)23/h3-9H,1-2H3
InChIKeyZYPXGPMZANKUQU-UHFFFAOYSA-N
XLogP7.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.87
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole (CID 22065124) is 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)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-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole is Cc1c(-c2nc(-c3c(F)cccc3Cl)nn2C)csc1-c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The InChIKey is ZYPXGPMZANKUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF5N3S/c1-10-12(9-31-18(10)11-5-3-6-13(17(11)24)21(25,26)27)20-28-19(29-30(20)2)16-14(22)7-4-8-15(16)23/h3-9H,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole has a molecular weight of 469.87 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[5-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).