2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine

C36H45ClF3N15O — CID 90025279

About 2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine

2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 90025279) has the molecular formula C36H45ClF3N15O and a molecular weight of 796.31 g/mol. Its IUPAC name is 2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 90025279
• Molecular Formula: C36H45ClF3N15O
• Molecular Weight: 796.31 g/mol
• Exact Mass: 795.36
• IUPAC Name: 2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: Cc1c(Cl)cc(OCC(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C)nn12.Cc1ncc(C)n2nc(CCc3nc(N4CC5CCC5C4)nn3C)nc12
• InChI: InChI=1S/C18H21ClF3N7O.C18H24N8/c1-11-12(19)9-13(30-10-18(20,21)22)16-23-14(25-29(11)16)5-6-15-24-17(26-27(15)2)28-7-3-4-8-28;1-11-8-19-12(2)17-20-15(22-26(11)17)6-7-16-21-18(23-24(16)3)25-9-13-4-5-14(13)10-25/h9H,3-8,10H2,1-2H3;8,13-14H,4-7,9-10H2,1-3H3
• InChIKey: IQIVLCONOJGMLF-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 150.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.31
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine?

The IUPAC name of 2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine (CID 90025279) is 2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine.

What is the SMILES notation for 2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine?

The canonical SMILES for 2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine is Cc1c(Cl)cc(OCC(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C)nn12.Cc1ncc(C)n2nc(CCc3nc(N4CC5CCC5C4)nn3C)nc12.

What is the InChIKey of 2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine?

The InChIKey is IQIVLCONOJGMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N7O.C18H24N8/c1-11-12(19)9-13(30-10-18(20,21)22)16-23-14(25-29(11)16)5-6-15-24-17(26-27(15)2)28-7-3-4-8-28;1-11-8-19-12(2)17-20-15(22-26(11)17)6-7-16-21-18(23-24(16)3)25-9-13-4-5-14(13)10-25/h9H,3-8,10H2,1-2H3;8,13-14H,4-7,9-10H2,1-3H3.

What are the key properties of 2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine?

2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 796.31 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(3-azabicyclo[3.2.0]heptan-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine;6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 90025279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).