Chemical Components in the PDB

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WF6 : Summary

Code

WF6

One-letter code

X

Molecule name

5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
OpenEye OEToolkits 2.0.7 5-[(2-chloranylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazole-3-thiol

Formula

C12 H14 Cl N3 O S

Formal charge

0

Molecular weight

283.777 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Sc1nnc(COc2ccccc2Cl)n1C(C)C
SMILES CACTVS 3.385 CC(C)n1c(S)nnc1COc2ccccc2Cl
SMILES OpenEye OEToolkits 2.0.7 CC(C)n1c(nnc1S)COc2ccccc2Cl
Canonical SMILES CACTVS 3.385 CC(C)n1c(S)nnc1COc2ccccc2Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)n1c(nnc1S)COc2ccccc2Cl

IUPAC InChI

InChI=1S/C12H14ClN3OS/c1-8(2)16-11(14-15-12(16)18)7-17-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3,(H,15,18)

IUPAC InChI key

GOUAPQSVDRVEON-UHFFFAOYSA-N
WF6

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-12

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned