ISDA: 8C6P

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TT6

IUPAC Name: 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2cncs2)cc1

InChI: InChI=1S/C10H9NS/c1-2-4-9(5-3-1)6-10-7-11-8-12-10/h1-5,7-8H,6H2

InChI Key: JRXCZLQOJDMBKB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H11 N3 S

Molecular weight: 229.301

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H11N3S/c1-8-11(16-12(14)15-8)6-9-2-4-10(7-13)5-3-9/h2-5H,6H2,1H3,(H2,14,15)
InChIKey	InChI	1.06	GRAVLCQUTREOOB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc(N)sc1Cc2ccc(cc2)C#N
SMILES	CACTVS	3.385	Cc1nc(N)sc1Cc2ccc(cc2)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)N)Cc2ccc(cc2)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)N)Cc2ccc(cc2)C#N

Chemical Database Mapping

Database	Reference ID
PubChem	43431832
ZINC	ZINC000035250884