tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine

C72H63F21N12O5 — CID 159096332

About tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine

tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 159096332) has the molecular formula C72H63F21N12O5 and a molecular weight of 1575.33 g/mol. Its IUPAC name is tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 159096332
• Molecular Formula: C72H63F21N12O5
• Molecular Weight: 1575.33 g/mol
• Exact Mass: 1574.47
• IUPAC Name: tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: CCCc1nnc2c(C(F)(F)F)c(C(C)Oc3ccc(F)cc3F)ccn12.CCCc1nnc2c(C(F)(F)F)c(C(C)Oc3ccc(F)cc3F)ccn12.CCCc1nnc2c(C(F)(F)F)c(C(C)Oc3ccc(F)cc3F)ccn12.CCOCc1nnc2c(C(F)(F)F)c(C(C)Oc3c(F)cc(F)cc3F)ccn12
• InChI: InChI=1S/C18H15F6N3O2.3C18H16F5N3O/c1-3-28-8-14-25-26-17-15(18(22,23)24)11(4-5-27(14)17)9(2)29-16-12(20)6-10(19)7-13(16)21;3*1-3-4-15-24-25-17-16(18(21,22)23)12(7-8-26(15)17)10(2)27-14-6-5-11(19)9-13(14)20/h4-7,9H,3,8H2,1-2H3;3*5-10H,3-4H2,1-2H3
• InChIKey: KCSGFNKUSCYOQZ-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 166.91 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1575.33
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 159096332) is tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine is CCCc1nnc2c(C(F)(F)F)c(C(C)Oc3ccc(F)cc3F)ccn12.CCCc1nnc2c(C(F)(F)F)c(C(C)Oc3ccc(F)cc3F)ccn12.CCCc1nnc2c(C(F)(F)F)c(C(C)Oc3ccc(F)cc3F)ccn12.CCOCc1nnc2c(C(F)(F)F)c(C(C)Oc3c(F)cc(F)cc3F)ccn12.

What is the InChIKey of tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is KCSGFNKUSCYOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O2.3C18H16F5N3O/c1-3-28-8-14-25-26-17-15(18(22,23)24)11(4-5-27(14)17)9(2)29-16-12(20)6-10(19)7-13(16)21;3*1-3-4-15-24-25-17-16(18(21,22)23)12(7-8-26(15)17)10(2)27-14-6-5-11(19)9-13(14)20/h4-7,9H,3,8H2,1-2H3;3*5-10H,3-4H2,1-2H3.

What are the key properties of tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine?

tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 1575.33 g/mol, XLogP of 20.20, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine);3-(ethoxymethyl)-8-(trifluoromethyl)-7-[1-(2,4,6-trifluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 159096332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).