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N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

C21H17N5O4S — CID 50785316

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESO=C(Cn1nc2ccc(Sc3ccccc3)nn2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N5O4S/c27-19(22-11-14-6-7-16-17(10-14)30-13-29-16)12-25-21(28)26-18(23-25)8-9-20(24-26)31-15-4-2-1-3-5-15/h1-10H,11-13H2,(H,22,27)
InChIKeyGSIHHQGKCBYZTC-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.09
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (PubChem CID 50785316) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
PubChem CID50785316
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESO=C(Cn1nc2ccc(Sc3ccccc3)nn2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N5O4S/c27-19(22-11-14-6-7-16-17(10-14)30-13-29-16)12-25-21(28)26-18(23-25)8-9-20(24-26)31-15-4-2-1-3-5-15/h1-10H,11-13H2,(H,22,27)
InChIKeyGSIHHQGKCBYZTC-UHFFFAOYSA-N
XLogP2.09
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (CID 50785316) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is O=C(Cn1nc2ccc(Sc3ccccc3)nn2c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The InChIKey is GSIHHQGKCBYZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c27-19(22-11-14-6-7-16-17(10-14)30-13-29-16)12-25-21(28)26-18(23-25)8-9-20(24-26)31-15-4-2-1-3-5-15/h1-10H,11-13H2,(H,22,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide has a molecular weight of 435.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is sourced from PubChem (CID 50785316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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