2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C20H19N5O4S — CID 3235742

IUPAC2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1OC
InChIInChI=1S/C20H19N5O4S/c1-27-15-6-5-13(10-16(15)28-2)20-23-22-17-7-8-19(24-25(17)20)30-12-18(26)21-11-14-4-3-9-29-14/h3-10H,11-12H2,1-2H3,(H,21,26)
InChIKeyMLIFRKPNGRYUGC-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.81
Rot. Bonds8

About 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3235742) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID3235742
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1OC
InChIInChI=1S/C20H19N5O4S/c1-27-15-6-5-13(10-16(15)28-2)20-23-22-17-7-8-19(24-25(17)20)30-12-18(26)21-11-14-4-3-9-29-14/h3-10H,11-12H2,1-2H3,(H,21,26)
InChIKeyMLIFRKPNGRYUGC-UHFFFAOYSA-N
XLogP2.81
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 3235742) is 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is COc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is MLIFRKPNGRYUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-27-15-6-5-13(10-16(15)28-2)20-23-22-17-7-8-19(24-25(17)20)30-12-18(26)21-11-14-4-3-9-29-14/h3-10H,11-12H2,1-2H3,(H,21,26).
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 425.47 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3235742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).