2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid

C23H27ClF3N5O4 — CID 143842655

IUPAC2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccc(Cl)nn12
InChIInChI=1S/C21H26ClN5O2.C2HF3O2/c1-20(2,3)13-9-12(10-14(18(13)29)21(4,5)6)15(28)11-26-19(23)27-17(25-26)8-7-16(22)24-27;3-2(4,5)1(6)7/h7-10,23,29H,11H2,1-6H3;(H,6,7)/b23-19+;
InChIKeyQOKWNPAQHDZFQZ-IMPZXOFZSA-N
MW529.95 g/mol
LogP4.48
Rot. Bonds3

About 2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid

2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 143842655) has the molecular formula C23H27ClF3N5O4 and a molecular weight of 529.95 g/mol. Its IUPAC name is 2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID143842655
Molecular FormulaC23H27ClF3N5O4
Molecular Weight529.95 g/mol
Exact Mass529.17
IUPAC Name2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccc(Cl)nn12
InChIInChI=1S/C21H26ClN5O2.C2HF3O2/c1-20(2,3)13-9-12(10-14(18(13)29)21(4,5)6)15(28)11-26-19(23)27-17(25-26)8-7-16(22)24-27;3-2(4,5)1(6)7/h7-10,23,29H,11H2,1-6H3;(H,6,7)/b23-19+;
InChIKeyQOKWNPAQHDZFQZ-IMPZXOFZSA-N
XLogP4.48
TPSA133.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.95
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid (CID 143842655) is 2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccc(Cl)nn12.
What is the InChIKey of 2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QOKWNPAQHDZFQZ-IMPZXOFZSA-N. The full InChI is InChI=1S/C21H26ClN5O2.C2HF3O2/c1-20(2,3)13-9-12(10-14(18(13)29)21(4,5)6)15(28)11-26-19(23)27-17(25-26)8-7-16(22)24-27;3-2(4,5)1(6)7/h7-10,23,29H,11H2,1-6H3;(H,6,7)/b23-19+;.
What are the key properties of 2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid?
2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 529.95 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143842655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).