I4X

6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

Created:	2022-02-11
Last modified:	2023-01-25

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1 entries where I4X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	14

2D diagram of I4X

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Chemical Component Summary
Name	6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Systematic Name (OpenEye OEToolkits)	6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Formula	C₁₁ H₁₁ N₃ S
Molecular Weight	217.29
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)c1ccc2n3cnnc3sc2c1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)sc3n2cnn3
Canonical SMILES	CACTVS	3.385	CC(C)c1ccc2n3cnnc3sc2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)sc3n2cnn3
InChI	InChI	1.06	InChI=1S/C11H11N3S/c1-7(2)8-3-4-9-10(5-8)15-11-13-12-6-14(9)11/h3-7H,1-2H3
InChIKey	InChI	1.06	AIOAOVHICBFQFY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	145705616

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.