ISDA: 9IDF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I2O

IUPAC Name: 4-phenyl-1~{H}-1,2,4-triazol-5-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]ncn1-c1ccccc1

InChI: InChI=1S/C8H7N3O/c12-8-10-9-6-11(8)7-4-2-1-3-5-7/h1-6H,(H,10,12)

InChI Key: UYVVGXZLFHZTKT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H7 N3 O

Molecular weight: 161.161

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-phenyl-1~{H}-1,2,4-triazol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H7N3O/c12-8-10-9-6-11(8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
InChIKey	InChI	1.06	UYVVGXZLFHZTKT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NN=CN1c2ccccc2
SMILES	CACTVS	3.385	O=C1NN=CN1c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2C=NNC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2C=NNC2=O

Chemical Database Mapping