1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane

C26H39N5O3 — CID 161286266

IUPAC1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane
SMILESC.[H]/N=c1\n(CC(=O)c2cc(OCCC)cc(C(C)(C)C)c2)nc2c(C(C)C)cc(OCC)nn12
InChIInChI=1S/C25H35N5O3.CH4/c1-8-10-33-19-12-17(11-18(13-19)25(5,6)7)21(31)15-29-24(26)30-23(28-29)20(16(3)4)14-22(27-30)32-9-2;/h11-14,16,26H,8-10,15H2,1-7H3;1H4/b26-24+;
InChIKeyVFTLXPGQMYUJMM-DVNIKIMTSA-N
MW469.63 g/mol
LogP5.14
Rot. Bonds9

About 1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane

1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane (PubChem CID 161286266) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane.

Molecular Properties

Compound Name1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane
PubChem CID161286266
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane
SMILESC.[H]/N=c1\n(CC(=O)c2cc(OCCC)cc(C(C)(C)C)c2)nc2c(C(C)C)cc(OCC)nn12
InChIInChI=1S/C25H35N5O3.CH4/c1-8-10-33-19-12-17(11-18(13-19)25(5,6)7)21(31)15-29-24(26)30-23(28-29)20(16(3)4)14-22(27-30)32-9-2;/h11-14,16,26H,8-10,15H2,1-7H3;1H4/b26-24+;
InChIKeyVFTLXPGQMYUJMM-DVNIKIMTSA-N
XLogP5.14
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane?
The IUPAC name of 1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane (CID 161286266) is 1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane.
What is the SMILES notation for 1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane?
The canonical SMILES for 1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane is C.[H]/N=c1\n(CC(=O)c2cc(OCCC)cc(C(C)(C)C)c2)nc2c(C(C)C)cc(OCC)nn12.
What is the InChIKey of 1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane?
The InChIKey is VFTLXPGQMYUJMM-DVNIKIMTSA-N. The full InChI is InChI=1S/C25H35N5O3.CH4/c1-8-10-33-19-12-17(11-18(13-19)25(5,6)7)21(31)15-29-24(26)30-23(28-29)20(16(3)4)14-22(27-30)32-9-2;/h11-14,16,26H,8-10,15H2,1-7H3;1H4/b26-24+;.
What are the key properties of 1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane?
1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane has a molecular weight of 469.63 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane is sourced from PubChem (CID 161286266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).