ISDA: 7R5D

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: I4X

IUPAC Name: 6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)sc1nncn12

InChI: InChI=1S/C8H5N3S/c1-2-4-7-6(3-1)11-5-9-10-8(11)12-7/h1-5H

InChI Key: BGFURDBGMRKOTL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H11 N3 S

Molecular weight: 217.290

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H11N3S/c1-7(2)8-3-4-9-10(5-8)15-11-13-12-6-14(9)11/h3-7H,1-2H3
InChIKey	InChI	1.06	AIOAOVHICBFQFY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc2n3cnnc3sc2c1
SMILES	CACTVS	3.385	CC(C)c1ccc2n3cnnc3sc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)sc3n2cnn3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)sc3n2cnn3

Chemical Database Mapping

Database	Reference ID
PubChem	145705616