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

C21H20N6O2S — CID 18572296

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1
InChIInChI=1S/C21H20N6O2S/c1-29-16-7-5-15(6-8-16)11-13-23-20(28)14-30-21-25-24-19-10-9-18(26-27(19)21)17-4-2-3-12-22-17/h2-10,12H,11,13-14H2,1H3,(H,23,28)
InChIKeyVYADBQJLKLBIQW-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.65
Rot. Bonds8

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

N-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide (PubChem CID 18572296) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
PubChem CID18572296
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1
InChIInChI=1S/C21H20N6O2S/c1-29-16-7-5-15(6-8-16)11-13-23-20(28)14-30-21-25-24-19-10-9-18(26-27(19)21)17-4-2-3-12-22-17/h2-10,12H,11,13-14H2,1H3,(H,23,28)
InChIKeyVYADBQJLKLBIQW-UHFFFAOYSA-N
XLogP2.65
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide (CID 18572296) is N-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
The InChIKey is VYADBQJLKLBIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-29-16-7-5-15(6-8-16)11-13-23-20(28)14-30-21-25-24-19-10-9-18(26-27(19)21)17-4-2-3-12-22-17/h2-10,12H,11,13-14H2,1H3,(H,23,28).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
N-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide has a molecular weight of 420.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 18572296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).