[4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate

C23H26ClF3N5O3+ — CID 87210348

IUPAC[4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)c1cc(C(=O)C[n+]2nc(N)n3nc(Cl)ccc32)cc(C(C)(C)C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C23H26ClF3N5O3/c1-21(2,3)13-9-12(10-14(22(4,5)6)18(13)35-19(34)23(25,26)27)15(33)11-31-17-8-7-16(24)29-32(17)20(28)30-31/h7-10H,11H2,1-6H3,(H2,28,30)/q+1
InChIKeyILZIZCJLVGYQOY-UHFFFAOYSA-N
MW512.94 g/mol
LogP4.20
Rot. Bonds4

About [4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate

[4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate (PubChem CID 87210348) has the molecular formula C23H26ClF3N5O3+ and a molecular weight of 512.94 g/mol. Its IUPAC name is [4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate
PubChem CID87210348
Molecular FormulaC23H26ClF3N5O3+
Molecular Weight512.94 g/mol
Exact Mass512.17
IUPAC Name[4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)c1cc(C(=O)C[n+]2nc(N)n3nc(Cl)ccc32)cc(C(C)(C)C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C23H26ClF3N5O3/c1-21(2,3)13-9-12(10-14(22(4,5)6)18(13)35-19(34)23(25,26)27)15(33)11-31-17-8-7-16(24)29-32(17)20(28)30-31/h7-10H,11H2,1-6H3,(H2,28,30)/q+1
InChIKeyILZIZCJLVGYQOY-UHFFFAOYSA-N
XLogP4.20
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate (CID 87210348) is [4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate is CC(C)(C)c1cc(C(=O)C[n+]2nc(N)n3nc(Cl)ccc32)cc(C(C)(C)C)c1OC(=O)C(F)(F)F.
What is the InChIKey of [4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate?
The InChIKey is ILZIZCJLVGYQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N5O3/c1-21(2,3)13-9-12(10-14(22(4,5)6)18(13)35-19(34)23(25,26)27)15(33)11-31-17-8-7-16(24)29-32(17)20(28)30-31/h7-10H,11H2,1-6H3,(H2,28,30)/q+1.
What are the key properties of [4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate?
[4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate has a molecular weight of 512.94 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87210348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).