Chemical Components in the PDB

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N8Z : Summary

Code

N8Z

One-letter code

X

Molecule name

5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol

Formula

C9 H12 Cl N5 S

Formal charge

0

Molecular weight

257.743 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1c(S)nnc1c2nn(C)c(C)c2Cl
SMILES OpenEye OEToolkits 2.0.7 CCn1c(nnc1S)c2c(c(n(n2)C)C)Cl
Canonical SMILES CACTVS 3.385 CCn1c(S)nnc1c2nn(C)c(C)c2Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CCn1c(nnc1S)c2c(c(n(n2)C)C)Cl

IUPAC InChI

InChI=1S/C9H12ClN5S/c1-4-15-8(11-12-9(15)16)7-6(10)5(2)14(3)13-7/h4H2,1-3H3,(H,12,16)

IUPAC InChI key

JETJARLUFXKWGL-UHFFFAOYSA-N
N8Z

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-15

Last modified at

2020-10-09

Status

Released

Obsoleted

Not Assigned