1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride

C25H34ClN5O5 — CID 167712503

IUPAC1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride
SMILESCl.[H]/N=c1\n(CC(=O)c2cc(OCCO)cc(C(C)(C)C)c2)nc2c(C)cc(OCC3(C)COC3)nn12
InChIInChI=1S/C25H33N5O5.ClH/c1-16-8-21(35-15-25(5)13-33-14-25)27-30-22(16)28-29(23(30)26)12-20(32)17-9-18(24(2,3)4)11-19(10-17)34-7-6-31;/h8-11,26,31H,6-7,12-15H2,1-5H3;1H/b26-23+;
InChIKeyDNMZKGFGBPAJJU-VQSOISJUSA-N
MW520.03 g/mol
LogP2.71
Rot. Bonds9

About 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride

1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride (PubChem CID 167712503) has the molecular formula C25H34ClN5O5 and a molecular weight of 520.03 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride
PubChem CID167712503
Molecular FormulaC25H34ClN5O5
Molecular Weight520.03 g/mol
Exact Mass519.22
IUPAC Name1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride
SMILESCl.[H]/N=c1\n(CC(=O)c2cc(OCCO)cc(C(C)(C)C)c2)nc2c(C)cc(OCC3(C)COC3)nn12
InChIInChI=1S/C25H33N5O5.ClH/c1-16-8-21(35-15-25(5)13-33-14-25)27-30-22(16)28-29(23(30)26)12-20(32)17-9-18(24(2,3)4)11-19(10-17)34-7-6-31;/h8-11,26,31H,6-7,12-15H2,1-5H3;1H/b26-23+;
InChIKeyDNMZKGFGBPAJJU-VQSOISJUSA-N
XLogP2.71
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[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-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride?
The IUPAC name of 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride (CID 167712503) is 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride is Cl.[H]/N=c1\n(CC(=O)c2cc(OCCO)cc(C(C)(C)C)c2)nc2c(C)cc(OCC3(C)COC3)nn12.
What is the InChIKey of 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride?
The InChIKey is DNMZKGFGBPAJJU-VQSOISJUSA-N. The full InChI is InChI=1S/C25H33N5O5.ClH/c1-16-8-21(35-15-25(5)13-33-14-25)27-30-22(16)28-29(23(30)26)12-20(32)17-9-18(24(2,3)4)11-19(10-17)34-7-6-31;/h8-11,26,31H,6-7,12-15H2,1-5H3;1H/b26-23+;.
What are the key properties of 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride?
1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride has a molecular weight of 520.03 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 167712503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).