4EE

6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

Created:	2015-03-06
Last modified:	2019-12-08

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1 entries where 4EE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	17

2D diagram of 4EE

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Chemical Component Summary
Name	6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Systematic Name (OpenEye OEToolkits)	6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Formula	C₁₉ H₁₈ N₄ O₂ S
Molecular Weight	366.437
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4(c1ccc(OCC)cc1)=Nn3c(c2ccccc2OC)nnc3SC4
SMILES	CACTVS	3.385	CCOc1ccc(cc1)C2=Nn3c(SC2)nnc3c4ccccc4OC
SMILES	OpenEye OEToolkits	1.9.2	CCOc1ccc(cc1)C2=Nn3c(nnc3SC2)c4ccccc4OC
Canonical SMILES	CACTVS	3.385	CCOc1ccc(cc1)C2=Nn3c(SC2)nnc3c4ccccc4OC
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCOc1ccc(cc1)C2=Nn3c(nnc3SC2)c4ccccc4OC
InChI	InChI	1.03	InChI=1S/C19H18N4O2S/c1-3-25-14-10-8-13(9-11-14)16-12-26-19-21-20-18(23(19)22-16)15-6-4-5-7-17(15)24-2/h4-11H,3,12H2,1-2H3
InChIKey	InChI	1.03	YARXQDMQMCNVMB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1342336
PubChem	663143
ChEMBL	CHEMBL1342336

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