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

C16H15ClN4O2S — CID 7117913

IUPACethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1ccc2nnc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C16H15ClN4O2S/c1-3-23-16(22)10(2)24-14-9-8-13-18-19-15(21(13)20-14)11-4-6-12(17)7-5-11/h4-10H,3H2,1-2H3/t10-/m1/s1
InChIKeyMBTSTZZEIKSNKN-SNVBAGLBSA-N
MW362.84 g/mol
LogP3.49
Rot. Bonds5

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

ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate (PubChem CID 7117913) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
PubChem CID7117913
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Nameethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1ccc2nnc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C16H15ClN4O2S/c1-3-23-16(22)10(2)24-14-9-8-13-18-19-15(21(13)20-14)11-4-6-12(17)7-5-11/h4-10H,3H2,1-2H3/t10-/m1/s1
InChIKeyMBTSTZZEIKSNKN-SNVBAGLBSA-N
XLogP3.49
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7118276
ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
CID 16798826
1-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 43935721
methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7081018
1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 7117883
methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
CID 7190424
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetic acid
CID 43935741
(2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7099213
ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 86701046
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile
CID 43935641
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43935480
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 16815054

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate (CID 7117913) is ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate is CCOC(=O)[C@@H](C)Sc1ccc2nnc(-c3ccc(Cl)cc3)n2n1.
What is the InChIKey of ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
The InChIKey is MBTSTZZEIKSNKN-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-3-23-16(22)10(2)24-14-9-8-13-18-19-15(21(13)20-14)11-4-6-12(17)7-5-11/h4-10H,3H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate has a molecular weight of 362.84 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate is sourced from PubChem (CID 7117913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).