2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C18H18ClF3N6O — CID 42950824

About 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 42950824) has the molecular formula C18H18ClF3N6O and a molecular weight of 426.83 g/mol. Its IUPAC name is 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 42950824
• Molecular Formula: C18H18ClF3N6O
• Molecular Weight: 426.83 g/mol
• Exact Mass: 426.12
• IUPAC Name: 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: O=c1n(CCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccn12
• InChI: InChI=1S/C18H18ClF3N6O/c19-14-11-13(18(20,21)22)12-23-16(14)26-8-5-25(6-9-26)7-10-28-17(29)27-4-2-1-3-15(27)24-28/h1-4,11-12H,5-10H2
• InChIKey: WFYWWRNTWMRZJR-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 58.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.83
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The IUPAC name of 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 42950824) is 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

What is the SMILES notation for 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The canonical SMILES for 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccn12.

What is the InChIKey of 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The InChIKey is WFYWWRNTWMRZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N6O/c19-14-11-13(18(20,21)22)12-23-16(14)26-8-5-25(6-9-26)7-10-28-17(29)27-4-2-1-3-15(27)24-28/h1-4,11-12H,5-10H2.

What are the key properties of 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 426.83 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 42950824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).