ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate

C18H20N4O3S — CID 7118276

IUPACethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1ccc2nnc(-c3ccc(OCC)cc3)n2n1
InChIInChI=1S/C18H20N4O3S/c1-4-24-14-8-6-13(7-9-14)17-20-19-15-10-11-16(21-22(15)17)26-12(3)18(23)25-5-2/h6-12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyOHXFFBOQDFSCFP-LBPRGKRZSA-N
MW372.45 g/mol
LogP3.23
Rot. Bonds7

About ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate

ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate (PubChem CID 7118276) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
PubChem CID7118276
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Nameethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1ccc2nnc(-c3ccc(OCC)cc3)n2n1
InChIInChI=1S/C18H20N4O3S/c1-4-24-14-8-6-13(7-9-14)17-20-19-15-10-11-16(21-22(15)17)26-12(3)18(23)25-5-2/h6-12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyOHXFFBOQDFSCFP-LBPRGKRZSA-N
XLogP3.23
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7117913
ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
CID 16798826
2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18554183
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetic acid
CID 43935741
methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7081018
methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
CID 7190424
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7561887
(2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7099213
1-(4-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 7118196
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7814008
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7118198
2-(4-ethoxyphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059397

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate (CID 7118276) is ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate is CCOC(=O)[C@H](C)Sc1ccc2nnc(-c3ccc(OCC)cc3)n2n1.
What is the InChIKey of ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
The InChIKey is OHXFFBOQDFSCFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-4-24-14-8-6-13(7-9-14)17-20-19-15-10-11-16(21-22(15)17)26-12(3)18(23)25-5-2/h6-12H,4-5H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate has a molecular weight of 372.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate is sourced from PubChem (CID 7118276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).