Chemical Components in the PDB

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WAO : Summary

Code

WAO

One-letter code

X

Molecule name

2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits 2.0.7 2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-4-methyl-1,2,4-triazol-3-one

Formula

C10 H9 Cl F N3 O

Formal charge

0

Molecular weight

241.649 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1Cl)CN1N=CN(C)C1=O
SMILES CACTVS 3.385 CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O
SMILES OpenEye OEToolkits 2.0.7 CN1C=NN(C1=O)Cc2ccc(c(c2)Cl)F
Canonical SMILES CACTVS 3.385 CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C=NN(C1=O)Cc2ccc(c(c2)Cl)F

IUPAC InChI

InChI=1S/C10H9ClFN3O/c1-14-6-13-15(10(14)16)5-7-2-3-9(12)8(11)4-7/h2-4,6H,5H2,1H3

IUPAC InChI key

XYJULHJUPZIRQX-UHFFFAOYSA-N
WAO

wwPDB Information

Atom count

25 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned