TJ1

3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one

Created:	2020-03-20
Last modified:	2020-06-10

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2 entries where TJ1 is found as a standalone ligand

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

2D diagram of TJ1

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Chemical Component Summary
Name	3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one
Systematic Name (OpenEye OEToolkits)	3-propan-2-yl-4~{H}-1,2,4-oxadiazol-5-one
Formula	C₅ H₈ N₂ O₂
Molecular Weight	128.129
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(=O)NC(=NO1)C(C)C
SMILES	CACTVS	3.385	CC(C)C1=NOC(=O)N1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C1=NOC(=O)N1
Canonical SMILES	CACTVS	3.385	CC(C)C1=NOC(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)C1=NOC(=O)N1
InChI	InChI	1.03	InChI=1S/C5H8N2O2/c1-3(2)4-6-5(8)9-7-4/h3H,1-2H3,(H,6,7,8)
InChIKey	InChI	1.03	MSHWTKGAZGNGGH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	22093119, 135581431

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