4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one

C22H23ClF4N6O2 — CID 138472580

About 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 138472580) has the molecular formula C22H23ClF4N6O2 and a molecular weight of 514.91 g/mol. Its IUPAC name is 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one
• PubChem CID: 138472580
• Molecular Formula: C22H23ClF4N6O2
• Molecular Weight: 514.91 g/mol
• Exact Mass: 514.15
• IUPAC Name: 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one
• SMILES: O=c1c(Cl)c(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)(F)F)cnn1C1CCCCO1
• InChI: InChI=1S/C22H23ClF4N6O2/c23-20-18(10-28-33(21(20)34)19-3-1-2-8-35-19)31-7-6-17-16(12-31)29-30-32(17)11-13-4-5-14(24)9-15(13)22(25,26)27/h4-5,9-10,16-17,19H,1-3,6-8,11-12H2
• InChIKey: QKZXXUFBUJSPGC-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 75.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.91
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one?

The IUPAC name of 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 138472580) is 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one.

What is the SMILES notation for 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one?

The canonical SMILES for 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one is O=c1c(Cl)c(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)(F)F)cnn1C1CCCCO1.

What is the InChIKey of 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one?

The InChIKey is QKZXXUFBUJSPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N6O2/c23-20-18(10-28-33(21(20)34)19-3-1-2-8-35-19)31-7-6-17-16(12-31)29-30-32(17)11-13-4-5-14(24)9-15(13)22(25,26)27/h4-5,9-10,16-17,19H,1-3,6-8,11-12H2.

What are the key properties of 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one?

4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 514.91 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 138472580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).