[[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate

C21H12ClF6N7O3 — CID 87538193

About [[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate

[[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 87538193) has the molecular formula C21H12ClF6N7O3 and a molecular weight of 559.81 g/mol. Its IUPAC name is [[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87538193
• Molecular Formula: C21H12ClF6N7O3
• Molecular Weight: 559.81 g/mol
• Exact Mass: 559.06
• IUPAC Name: [[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate
• SMILES: O=C(ONc1ccc(Oc2cccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)c2)nn1)C(F)(F)F
• InChI: InChI=1S/C21H12ClF6N7O3/c22-14-5-4-11(9-13(14)20(23,24)25)29-19-30-17(33-34-19)10-2-1-3-12(8-10)37-16-7-6-15(31-32-16)35-38-18(36)21(26,27)28/h1-9H,(H,31,35)(H2,29,30,33,34)
• InChIKey: TZIZSVARJRLCRX-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 126.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.81
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate (CID 87538193) is [[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate is O=C(ONc1ccc(Oc2cccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)c2)nn1)C(F)(F)F.

What is the InChIKey of [[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate?

The InChIKey is TZIZSVARJRLCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF6N7O3/c22-14-5-4-11(9-13(14)20(23,24)25)29-19-30-17(33-34-19)10-2-1-3-12(8-10)37-16-7-6-15(31-32-16)35-38-18(36)21(26,27)28/h1-9H,(H,31,35)(H2,29,30,33,34).

What are the key properties of [[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate?

[[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 559.81 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87538193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).