2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine

C24H18F3N9 — CID 6841408

About 2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine

2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine (PubChem CID 6841408) has the molecular formula C24H18F3N9 and a molecular weight of 489.47 g/mol. Its IUPAC name is 2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine.

Molecular Properties

• Compound Name: 2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine
• PubChem CID: 6841408
• Molecular Formula: C24H18F3N9
• Molecular Weight: 489.47 g/mol
• Exact Mass: 489.16
• IUPAC Name: 2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine
• SMILES: N/C(=N\c1ccc(-c2ccccc2)nn1)Nc1ccccc1Nc1cccn2c(C(F)(F)F)nnc12
• InChI: InChI=1S/C24H18F3N9/c25-24(26,27)22-35-34-21-19(11-6-14-36(21)22)29-17-9-4-5-10-18(17)30-23(28)31-20-13-12-16(32-33-20)15-7-2-1-3-8-15/h1-14,29H,(H3,28,30,31,33)
• InChIKey: ZHJVHKLLSOFDSP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 118.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine?

The IUPAC name of 2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine (CID 6841408) is 2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine.

What is the SMILES notation for 2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine?

The canonical SMILES for 2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine is N/C(=N\c1ccc(-c2ccccc2)nn1)Nc1ccccc1Nc1cccn2c(C(F)(F)F)nnc12.

What is the InChIKey of 2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine?

The InChIKey is ZHJVHKLLSOFDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N9/c25-24(26,27)22-35-34-21-19(11-6-14-36(21)22)29-17-9-4-5-10-18(17)30-23(28)31-20-13-12-16(32-33-20)15-7-2-1-3-8-15/h1-14,29H,(H3,28,30,31,33).

What are the key properties of 2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine?

2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine has a molecular weight of 489.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine is sourced from PubChem (CID 6841408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).