0UW

5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Created:	2021-06-16
Last modified:	2021-09-08

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Chemical Details
Formal Charge	0
Atom Count	19
Chiral Atom Count	0
Bond Count	20
Aromatic Bond Count	6

2D diagram of 0UW

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Chemical Component Summary
Name	5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
Systematic Name (OpenEye OEToolkits)	3-phenyl-1,4-dihydro-1,2,4-triazol-5-one
Formula	C₈ H₇ N₃ O
Molecular Weight	161.161
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=NN1)c1ccccc1
SMILES	CACTVS	3.385	O=C1NN=C(N1)c2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2=NNC(=O)N2
Canonical SMILES	CACTVS	3.385	O=C1NN=C(N1)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2=NNC(=O)N2
InChI	InChI	1.03	InChI=1S/C8H7N3O/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)
InChIKey	InChI	1.03	FFSXNTGAFSVILG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	96642, 135418902
ChEMBL	CHEMBL93815

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.