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

C18H19N5O3S — CID 5310107

IUPAC2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCOCC4)nn23)cc1
InChIInChI=1S/C18H19N5O3S/c1-25-14-4-2-13(3-5-14)18-20-19-15-6-7-16(21-23(15)18)27-12-17(24)22-8-10-26-11-9-22/h2-7H,8-12H2,1H3
InChIKeyCHVCZJOTFJPGFB-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.75
Rot. Bonds5

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

2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 5310107) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID5310107
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCOCC4)nn23)cc1
InChIInChI=1S/C18H19N5O3S/c1-25-14-4-2-13(3-5-14)18-20-19-15-6-7-16(21-23(15)18)27-12-17(24)22-8-10-26-11-9-22/h2-7H,8-12H2,1H3
InChIKeyCHVCZJOTFJPGFB-UHFFFAOYSA-N
XLogP1.75
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.75
H-Bond Donors ≤ 50
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]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 5310107) is 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-morpholin-4-ylethanone is COc1ccc(-c2nnc3ccc(SCC(=O)N4CCOCC4)nn23)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is CHVCZJOTFJPGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-25-14-4-2-13(3-5-14)18-20-19-15-6-7-16(21-23(15)18)27-12-17(24)22-8-10-26-11-9-22/h2-7H,8-12H2,1H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 385.45 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 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]-1-morpholin-4-ylethanone is sourced from PubChem (CID 5310107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).