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

C20H13ClF3N3S — CID 22065146

IUPAC3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCc1c(-c2nc(-c3c(F)cccc3Cl)nn2C)csc1-c1ccc(F)cc1F
InChIInChI=1S/C20H13ClF3N3S/c1-10-13(9-28-18(10)12-7-6-11(22)8-16(12)24)20-25-19(26-27(20)2)17-14(21)4-3-5-15(17)23/h3-9H,1-2H3
InChIKeyPFLIRLFIGOIDNT-UHFFFAOYSA-N
MW419.86 g/mol
LogP6.26
Rot. Bonds3

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

3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole (PubChem CID 22065146) has the molecular formula C20H13ClF3N3S and a molecular weight of 419.86 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
PubChem CID22065146
Molecular FormulaC20H13ClF3N3S
Molecular Weight419.86 g/mol
Exact Mass419.05
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCc1c(-c2nc(-c3c(F)cccc3Cl)nn2C)csc1-c1ccc(F)cc1F
InChIInChI=1S/C20H13ClF3N3S/c1-10-13(9-28-18(10)12-7-6-11(22)8-16(12)24)20-25-19(26-27(20)2)17-14(21)4-3-5-15(17)23/h3-9H,1-2H3
InChIKeyPFLIRLFIGOIDNT-UHFFFAOYSA-N
XLogP6.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 56.26
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-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole (CID 22065146) is 3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole is Cc1c(-c2nc(-c3c(F)cccc3Cl)nn2C)csc1-c1ccc(F)cc1F.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
The InChIKey is PFLIRLFIGOIDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3S/c1-10-13(9-28-18(10)12-7-6-11(22)8-16(12)24)20-25-19(26-27(20)2)17-14(21)4-3-5-15(17)23/h3-9H,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole has a molecular weight of 419.86 g/mol, XLogP of 6.26, 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-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).