1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride

C22H30ClN5O4 — CID 66941351

IUPAC1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride
SMILESCl.[H]/N=c1\n(CC(=O)c2cc(COC)cc(C(C)(C)C)c2)nc2ccc(OCCOC)nn12
InChIInChI=1S/C22H29N5O4.ClH/c1-22(2,3)17-11-15(14-30-5)10-16(12-17)18(28)13-26-21(23)27-19(24-26)6-7-20(25-27)31-9-8-29-4;/h6-7,10-12,23H,8-9,13-14H2,1-5H3;1H/b23-21+;
InChIKeyASXAIPZGJATMPV-FKWCIMQXSA-N
MW463.97 g/mol
LogP2.78
Rot. Bonds9

About 1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride

1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride (PubChem CID 66941351) has the molecular formula C22H30ClN5O4 and a molecular weight of 463.97 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride
PubChem CID66941351
Molecular FormulaC22H30ClN5O4
Molecular Weight463.97 g/mol
Exact Mass463.20
IUPAC Name1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride
SMILESCl.[H]/N=c1\n(CC(=O)c2cc(COC)cc(C(C)(C)C)c2)nc2ccc(OCCOC)nn12
InChIInChI=1S/C22H29N5O4.ClH/c1-22(2,3)17-11-15(14-30-5)10-16(12-17)18(28)13-26-21(23)27-19(24-26)6-7-20(25-27)31-9-8-29-4;/h6-7,10-12,23H,8-9,13-14H2,1-5H3;1H/b23-21+;
InChIKeyASXAIPZGJATMPV-FKWCIMQXSA-N
XLogP2.78
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride?
The IUPAC name of 1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride (CID 66941351) is 1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride is Cl.[H]/N=c1\n(CC(=O)c2cc(COC)cc(C(C)(C)C)c2)nc2ccc(OCCOC)nn12.
What is the InChIKey of 1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride?
The InChIKey is ASXAIPZGJATMPV-FKWCIMQXSA-N. The full InChI is InChI=1S/C22H29N5O4.ClH/c1-22(2,3)17-11-15(14-30-5)10-16(12-17)18(28)13-26-21(23)27-19(24-26)6-7-20(25-27)31-9-8-29-4;/h6-7,10-12,23H,8-9,13-14H2,1-5H3;1H/b23-21+;.
What are the key properties of 1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride?
1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride has a molecular weight of 463.97 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 66941351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).