1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride

C25H36ClN5O3 — CID 66941459

IUPAC1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride
SMILESCl.[H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)cc(C(C)(C)OC)c2)nc2c(C)c(C)c(OCC)nn12
InChIInChI=1S/C25H35N5O3.ClH/c1-10-33-22-16(3)15(2)21-27-29(23(26)30(21)28-22)14-20(31)17-11-18(24(4,5)6)13-19(12-17)25(7,8)32-9;/h11-13,26H,10,14H2,1-9H3;1H/b26-23+;
InChIKeyLYFITGAOGMHSBX-VQSOISJUSA-N
MW490.05 g/mol
LogP4.51
Rot. Bonds7

About 1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride

1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride (PubChem CID 66941459) has the molecular formula C25H36ClN5O3 and a molecular weight of 490.05 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride
PubChem CID66941459
Molecular FormulaC25H36ClN5O3
Molecular Weight490.05 g/mol
Exact Mass489.25
IUPAC Name1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride
SMILESCl.[H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)cc(C(C)(C)OC)c2)nc2c(C)c(C)c(OCC)nn12
InChIInChI=1S/C25H35N5O3.ClH/c1-10-33-22-16(3)15(2)21-27-29(23(26)30(21)28-22)14-20(31)17-11-18(24(4,5)6)13-19(12-17)25(7,8)32-9;/h11-13,26H,10,14H2,1-9H3;1H/b26-23+;
InChIKeyLYFITGAOGMHSBX-VQSOISJUSA-N
XLogP4.51
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.05
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride?
The IUPAC name of 1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride (CID 66941459) is 1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride is Cl.[H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)cc(C(C)(C)OC)c2)nc2c(C)c(C)c(OCC)nn12.
What is the InChIKey of 1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride?
The InChIKey is LYFITGAOGMHSBX-VQSOISJUSA-N. The full InChI is InChI=1S/C25H35N5O3.ClH/c1-10-33-22-16(3)15(2)21-27-29(23(26)30(21)28-22)14-20(31)17-11-18(24(4,5)6)13-19(12-17)25(7,8)32-9;/h11-13,26H,10,14H2,1-9H3;1H/b26-23+;.
What are the key properties of 1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride?
1-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride has a molecular weight of 490.05 g/mol, XLogP of 4.51, 7 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-(2-methoxypropan-2-yl)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 66941459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).