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

C19H21N5O3S — CID 3239979

IUPAC2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)NCC4CCCO4)nn23)cc1
InChIInChI=1S/C19H21N5O3S/c1-26-14-6-4-13(5-7-14)19-22-21-16-8-9-18(23-24(16)19)28-12-17(25)20-11-15-3-2-10-27-15/h4-9,15H,2-3,10-12H2,1H3,(H,20,25)
InChIKeyDQLMOVKWFYRMFB-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.19
Rot. Bonds7

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

2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3239979) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3239979
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)NCC4CCCO4)nn23)cc1
InChIInChI=1S/C19H21N5O3S/c1-26-14-6-4-13(5-7-14)19-22-21-16-8-9-18(23-24(16)19)28-12-17(25)20-11-15-3-2-10-27-15/h4-9,15H,2-3,10-12H2,1H3,(H,20,25)
InChIKeyDQLMOVKWFYRMFB-UHFFFAOYSA-N
XLogP2.19
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 3239979) is 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(-c2nnc3ccc(SCC(=O)NCC4CCCO4)nn23)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is DQLMOVKWFYRMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-26-14-6-4-13(5-7-14)19-22-21-16-8-9-18(23-24(16)19)28-12-17(25)20-11-15-3-2-10-27-15/h4-9,15H,2-3,10-12H2,1H3,(H,20,25).
What are the key properties of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 399.48 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3239979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).