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I6D : Summary

Code

I6D

One-letter code

X

Molecule name

7-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

Formula

C9 H7 N3 S

Formal charge

0

Molecular weight

189.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2sc3nncn3c2c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)n3cnnc3s2
Canonical SMILES CACTVS 3.385 Cc1ccc2sc3nncn3c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)n3cnnc3s2

IUPAC InChI

InChI=1S/C9H7N3S/c1-6-2-3-8-7(4-6)12-5-10-11-9(12)13-8/h2-5H,1H3

IUPAC InChI key

AYAUSTLAUXOBIN-UHFFFAOYSA-N
I6D

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-12

Last modified at

2023-02-03

Status

Released

Obsoleted

Not Assigned