Chemical Components in the PDB

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QG0 : Summary

Code

QG0

One-letter code

X

Molecule name

5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
OpenEye OEToolkits 2.0.7 5-[[(2-chlorophenyl)amino]methyl]-4-ethyl-1,2,4-triazole-3-thiol

Formula

C11 H13 Cl N4 S

Formal charge

0

Molecular weight

268.766 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Sc1nnc(CNc2ccccc2Cl)n1CC
SMILES CACTVS 3.385 CCn1c(S)nnc1CNc2ccccc2Cl
SMILES OpenEye OEToolkits 2.0.7 CCn1c(nnc1S)CNc2ccccc2Cl
Canonical SMILES CACTVS 3.385 CCn1c(S)nnc1CNc2ccccc2Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CCn1c(nnc1S)CNc2ccccc2Cl

IUPAC InChI

InChI=1S/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-6-4-3-5-8(9)12/h3-6,13H,2,7H2,1H3,(H,15,17)

IUPAC InChI key

TWWWWNNKPGGRSE-UHFFFAOYSA-N
QG0

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-08

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned