1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride

C21H27ClF5N5O4S — CID 162335187

IUPAC1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride
SMILESCl.[H]/N=c1\n(CC(=O)c2cc(OCCO)cc(S(F)(F)(F)(F)F)c2)nc2c(C)cc(OC(CC)CC)nn12
InChIInChI=1S/C21H26F5N5O4S.ClH/c1-4-15(5-2)35-19-8-13(3)20-29-30(21(27)31(20)28-19)12-18(33)14-9-16(34-7-6-32)11-17(10-14)36(22,23,24,25)26;/h8-11,15,27,32H,4-7,12H2,1-3H3;1H/b27-21+;
InChIKeyFTIGHRDPGPTLQE-XTNAOULASA-N
MW575.99 g/mol
LogP5.22
Rot. Bonds11

About 1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride

1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride (PubChem CID 162335187) has the molecular formula C21H27ClF5N5O4S and a molecular weight of 575.99 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride
PubChem CID162335187
Molecular FormulaC21H27ClF5N5O4S
Molecular Weight575.99 g/mol
Exact Mass575.14
IUPAC Name1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride
SMILESCl.[H]/N=c1\n(CC(=O)c2cc(OCCO)cc(S(F)(F)(F)(F)F)c2)nc2c(C)cc(OC(CC)CC)nn12
InChIInChI=1S/C21H26F5N5O4S.ClH/c1-4-15(5-2)35-19-8-13(3)20-29-30(21(27)31(20)28-19)12-18(33)14-9-16(34-7-6-32)11-17(10-14)36(22,23,24,25)26;/h8-11,15,27,32H,4-7,12H2,1-3H3;1H/b27-21+;
InChIKeyFTIGHRDPGPTLQE-XTNAOULASA-N
XLogP5.22
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.99
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride?
The IUPAC name of 1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride (CID 162335187) is 1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride is Cl.[H]/N=c1\n(CC(=O)c2cc(OCCO)cc(S(F)(F)(F)(F)F)c2)nc2c(C)cc(OC(CC)CC)nn12.
What is the InChIKey of 1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride?
The InChIKey is FTIGHRDPGPTLQE-XTNAOULASA-N. The full InChI is InChI=1S/C21H26F5N5O4S.ClH/c1-4-15(5-2)35-19-8-13(3)20-29-30(21(27)31(20)28-19)12-18(33)14-9-16(34-7-6-32)11-17(10-14)36(22,23,24,25)26;/h8-11,15,27,32H,4-7,12H2,1-3H3;1H/b27-21+;.
What are the key properties of 1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride?
1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride has a molecular weight of 575.99 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethoxy)-5-(pentafluoro-λ6-sulfanyl)phenyl]-2-(3-imino-8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 162335187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).