tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane

C76H79F21N12O8 — CID 161289430

About tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane

tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane (PubChem CID 161289430) has the molecular formula C76H79F21N12O8 and a molecular weight of 1687.50 g/mol. Its IUPAC name is tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane.

Molecular Properties

• Compound Name: tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane
• PubChem CID: 161289430
• Molecular Formula: C76H79F21N12O8
• Molecular Weight: 1687.50 g/mol
• Exact Mass: 1686.58
• IUPAC Name: tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane
• SMILES: C.C.C.C.CCOCc1nnc2c(C(F)(F)F)c(C(C)Oc3c(F)cc(F)cc3F)ccn12.CCOCc1nnc2c(C(F)(F)F)c(C(C)Oc3ccc(F)cc3F)ccn12.CCOCc1nnc2c(C(F)(F)F)c(C(C)Oc3ccc(F)cc3F)ccn12.CCOCc1nnc2c(C(F)(F)F)c(C(C)Oc3ccc(F)cc3F)ccn12
• InChI: InChI=1S/C18H15F6N3O2.3C18H16F5N3O2.4CH4/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*1-3-27-9-15-24-25-17-16(18(21,22)23)12(6-7-26(15)17)10(2)28-14-5-4-11(19)8-13(14)20;;;;/h4-7,9H,3,8H2,1-2H3;3*4-8,10H,3,9H2,1-2H3;4*1H4
• InChIKey: VGDQDQSKTOBPHQ-UHFFFAOYSA-N
• XLogP: 21.49
• TPSA: 194.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.50
LogP ≤ 5	21.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane?

The IUPAC name of tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane (CID 161289430) is tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane.

What is the SMILES notation for tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane?

The canonical SMILES for tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane is C.C.C.C.CCOCc1nnc2c(C(F)(F)F)c(C(C)Oc3c(F)cc(F)cc3F)ccn12.CCOCc1nnc2c(C(F)(F)F)c(C(C)Oc3ccc(F)cc3F)ccn12.CCOCc1nnc2c(C(F)(F)F)c(C(C)Oc3ccc(F)cc3F)ccn12.CCOCc1nnc2c(C(F)(F)F)c(C(C)Oc3ccc(F)cc3F)ccn12.

What is the InChIKey of tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane?

The InChIKey is VGDQDQSKTOBPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O2.3C18H16F5N3O2.4CH4/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*1-3-27-9-15-24-25-17-16(18(21,22)23)12(6-7-26(15)17)10(2)28-14-5-4-11(19)8-13(14)20;;;;/h4-7,9H,3,8H2,1-2H3;3*4-8,10H,3,9H2,1-2H3;4*1H4.

What are the key properties of tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane?

tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane has a molecular weight of 1687.50 g/mol, XLogP of 21.49, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tris(7-[1-(2,4-difluorophenoxy)ethyl]-3-(ethoxymethyl)-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;methane is sourced from PubChem (CID 161289430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).