ISDA: 6EZF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: C6Z

IUPAC Name: 6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2cccnn2)cc1

InChI: InChI=1S/C11H10N2/c1-2-5-10(6-3-1)9-11-7-4-8-12-13-11/h1-8H,9H2

InChI Key: VSAGNNLBESKHMW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H8 Cl2 N2 S

Molecular weight: 271.166

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C11H8Cl2N2S/c12-8-2-1-7(10(13)6-8)5-9-3-4-11(16)15-14-9/h1-4,6H,5H2,(H,15,16)
InChIKey	InChI	1.03	AOKAGOZDKVLYMU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Sc1ccc(Cc2ccc(Cl)cc2Cl)nn1
SMILES	CACTVS	3.385	Sc1ccc(Cc2ccc(Cl)cc2Cl)nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(c(cc1Cl)Cl)Cc2ccc(nn2)S
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1Cl)Cl)Cc2ccc(nn2)S

Chemical Database Mapping

Database	Reference ID
PubChem	2764775
ZINC	ZINC000003052260