ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C22H17N7O3S — CID 12022614

IUPACethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2c(-c3ccccc3)c(-c3ccccc3)nn3nnnc23)o1
InChIInChI=1S/C22H17N7O3S/c1-2-31-16(30)13-33-22-25-24-21(32-22)18-17(14-9-5-3-6-10-14)19(15-11-7-4-8-12-15)26-29-20(18)23-27-28-29/h3-12H,2,13H2,1H3
InChIKeyIZOFFVUOBOOZIE-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.56
Rot. Bonds7

About ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 12022614) has the molecular formula C22H17N7O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID12022614
Molecular FormulaC22H17N7O3S
Molecular Weight459.49 g/mol
Exact Mass459.11
IUPAC Nameethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2c(-c3ccccc3)c(-c3ccccc3)nn3nnnc23)o1
InChIInChI=1S/C22H17N7O3S/c1-2-31-16(30)13-33-22-25-24-21(32-22)18-17(14-9-5-3-6-10-14)19(15-11-7-4-8-12-15)26-29-20(18)23-27-28-29/h3-12H,2,13H2,1H3
InChIKeyIZOFFVUOBOOZIE-UHFFFAOYSA-N
XLogP3.56
TPSA121.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 2053876
hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 19205113
ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 52995027
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
ethyl 2-[[5-(4-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 6494283
ethyl 2-[[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 70677752
N-ethyl-N-(2-methylprop-2-enyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78761564
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 43012501
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 84603542
ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859156
ethyl 2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1152578

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 12022614) is ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2c(-c3ccccc3)c(-c3ccccc3)nn3nnnc23)o1.
What is the InChIKey of ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is IZOFFVUOBOOZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O3S/c1-2-31-16(30)13-33-22-25-24-21(32-22)18-17(14-9-5-3-6-10-14)19(15-11-7-4-8-12-15)26-29-20(18)23-27-28-29/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 459.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(6,7-diphenyltetrazolo[1,5-b]pyridazin-8-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 12022614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).