2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C18H19N5O2S — CID 7531709

IUPAC2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1cccc(-c2ccc3nnc(SCC(=O)N4CCCC4)n3n2)c1
InChIInChI=1S/C18H19N5O2S/c1-25-14-6-4-5-13(11-14)15-7-8-16-19-20-18(23(16)21-15)26-12-17(24)22-9-2-3-10-22/h4-8,11H,2-3,9-10,12H2,1H3
InChIKeyMLDYBDWCAPXDIT-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.51
Rot. Bonds5

About 2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 7531709) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID7531709
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1cccc(-c2ccc3nnc(SCC(=O)N4CCCC4)n3n2)c1
InChIInChI=1S/C18H19N5O2S/c1-25-14-6-4-5-13(11-14)15-7-8-16-19-20-18(23(16)21-15)26-12-17(24)22-9-2-3-10-22/h4-8,11H,2-3,9-10,12H2,1H3
InChIKeyMLDYBDWCAPXDIT-UHFFFAOYSA-N
XLogP2.51
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3-Methoxyphenyl)-2-methyl-5-(methylthio)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 2819135
Pyrazolo[1,5-a]-1,3,5-triazine, 12-10
CID 42618173
2-((6-(4-Methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)thio)acetamide
CID 7217445
S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate
CID 151270828
2-(8-Methoxy-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1-(2-methyl-piperidin-1-yl)-ethanone
CID 653644
2-(4,7-Dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 1135584
2-[4-(2-Methoxy-phenyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 1373294
2-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-(2-methoxybenzyl)acetamide
CID 2302374
Ethyl 4-({[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]thio}acetyl)piperazine-1-carboxylate
CID 3245458
N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 3669186
1-[({4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]-4-methylpiperidine
CID 5309176

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 7531709) is 2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is COc1cccc(-c2ccc3nnc(SCC(=O)N4CCCC4)n3n2)c1.
What is the InChIKey of 2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is MLDYBDWCAPXDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-25-14-6-4-5-13(11-14)15-7-8-16-19-20-18(23(16)21-15)26-12-17(24)22-9-2-3-10-22/h4-8,11H,2-3,9-10,12H2,1H3.
What are the key properties of 2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 369.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 7531709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).