I4S

3,6-dimethyl-2~{H}-1,2,4-triazin-5-one

Created:	2022-02-11
Last modified:	2022-08-22

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1 entries where I4S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	0
Bond Count	16
Aromatic Bond Count	0

2D diagram of I4S

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Chemical Component Summary
Name	3,6-dimethyl-2~{H}-1,2,4-triazin-5-one
Systematic Name (OpenEye OEToolkits)	3,6-dimethyl-2~{H}-1,2,4-triazin-5-one
Formula	C₅ H₇ N₃ O
Molecular Weight	125.129
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1=NC(=O)C(=NN1)C
SMILES	OpenEye OEToolkits	2.0.7	CC1=NNC(=NC1=O)C
Canonical SMILES	CACTVS	3.385	CC1=NC(=O)C(=NN1)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=NNC(=NC1=O)C
InChI	InChI	1.06	InChI=1S/C5H7N3O/c1-3-5(9)6-4(2)8-7-3/h1-2H3,(H,6,8,9)
InChIKey	InChI	1.06	WZMOVTWDPULYIG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135789691, 535911

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.