2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

C16H13ClF3N5O3 — CID 149101043

About 2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 149101043) has the molecular formula C16H13ClF3N5O3 and a molecular weight of 415.76 g/mol. Its IUPAC name is 2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
• PubChem CID: 149101043
• Molecular Formula: C16H13ClF3N5O3
• Molecular Weight: 415.76 g/mol
• Exact Mass: 415.07
• IUPAC Name: 2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
• SMILES: C[C@H](NC(=O)Cn1nc2cc(Cl)cnn2c1=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C16H13ClF3N5O3/c1-9(10-2-4-12(5-3-10)28-16(18,19)20)22-14(26)8-24-15(27)25-13(23-24)6-11(17)7-21-25/h2-7,9H,8H2,1H3,(H,22,26)/t9-/m0/s1
• InChIKey: QUQGITMYEDZLHS-VIFPVBQESA-N
• XLogP: 2.32
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.76
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?

The IUPAC name of 2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (CID 149101043) is 2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?

The canonical SMILES for 2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is C[C@H](NC(=O)Cn1nc2cc(Cl)cnn2c1=O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?

The InChIKey is QUQGITMYEDZLHS-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13ClF3N5O3/c1-9(10-2-4-12(5-3-10)28-16(18,19)20)22-14(26)8-24-15(27)25-13(23-24)6-11(17)7-21-25/h2-7,9H,8H2,1H3,(H,22,26)/t9-/m0/s1.

What are the key properties of 2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?

2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 415.76 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 149101043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).