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

C18H19N5O2S — CID 7531325

IUPAC2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2ccc3nnc(SCC(=O)N4CCCC4)n3n2)cc1
InChIInChI=1S/C18H19N5O2S/c1-25-14-6-4-13(5-7-14)15-8-9-16-19-20-18(23(16)21-15)26-12-17(24)22-10-2-3-11-22/h4-9H,2-3,10-12H2,1H3
InChIKeyCVZFYGYPJVSBTH-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.51
Rot. Bonds5

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

2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 7531325) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID7531325
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2ccc3nnc(SCC(=O)N4CCCC4)n3n2)cc1
InChIInChI=1S/C18H19N5O2S/c1-25-14-6-4-13(5-7-14)15-8-9-16-19-20-18(23(16)21-15)26-12-17(24)22-10-2-3-11-22/h4-9H,2-3,10-12H2,1H3
InChIKeyCVZFYGYPJVSBTH-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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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 7531325) is 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is COc1ccc(-c2ccc3nnc(SCC(=O)N4CCCC4)n3n2)cc1.
What is the InChIKey of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is CVZFYGYPJVSBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-25-14-6-4-13(5-7-14)15-8-9-16-19-20-18(23(16)21-15)26-12-17(24)22-10-2-3-11-22/h4-9H,2-3,10-12H2,1H3.
What are the key properties of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[6-(4-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-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 7531325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).