2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C20H23N5O3S — CID 7531392

IUPAC2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCCOc1ccc(-c2ccc3nnc(SCC(=O)NC[C@@H]4CCCO4)n3n2)cc1
InChIInChI=1S/C20H23N5O3S/c1-2-27-15-7-5-14(6-8-15)17-9-10-18-22-23-20(25(18)24-17)29-13-19(26)21-12-16-4-3-11-28-16/h5-10,16H,2-4,11-13H2,1H3,(H,21,26)/t16-/m0/s1
InChIKeyBWLLYWOSLRDIHF-INIZCTEOSA-N
MW413.50 g/mol
LogP2.58
Rot. Bonds8

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

2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 7531392) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID7531392
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCCOc1ccc(-c2ccc3nnc(SCC(=O)NC[C@@H]4CCCO4)n3n2)cc1
InChIInChI=1S/C20H23N5O3S/c1-2-27-15-7-5-14(6-8-15)17-9-10-18-22-23-20(25(18)24-17)29-13-19(26)21-12-16-4-3-11-28-16/h5-10,16H,2-4,11-13H2,1H3,(H,21,26)/t16-/m0/s1
InChIKeyBWLLYWOSLRDIHF-INIZCTEOSA-N
XLogP2.58
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

2-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7217558
N-[[(2R)-oxolan-2-yl]methyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531972
2-[[6-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7217611
2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7531375
N-(2,4-dimethylphenyl)-2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982343
2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23971281
4-ethoxy-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832747
2-(4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54811659
2-[6-(4-ethylphenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7206133
2-[7-(4-ethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40863111
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9378471

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 7531392) is 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CCOc1ccc(-c2ccc3nnc(SCC(=O)NC[C@@H]4CCCO4)n3n2)cc1.
What is the InChIKey of 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is BWLLYWOSLRDIHF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-2-27-15-7-5-14(6-8-15)17-9-10-18-22-23-20(25(18)24-17)29-13-19(26)21-12-16-4-3-11-28-16/h5-10,16H,2-4,11-13H2,1H3,(H,21,26)/t16-/m0/s1.
What are the key properties of 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 7531392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).