ISDA: 9T4S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JTJ

IUPAC Name: 4-[5-azanyl-4-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzenesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cc(-c3nnco3)cn2)cc1

InChI: InChI=1S/C11H8N4O/c1-2-4-10(5-3-1)15-7-9(6-13-15)11-14-12-8-16-11/h1-8H

InChI Key: WMJPMZYGCFOJTL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H14 N6 O3 S2

Molecular weight: 378.429

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[5-azanyl-4-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H14N6O3S2/c1-2-7-24-14-19-18-13(23-14)11-8-17-20(12(11)15)9-3-5-10(6-4-9)25(16,21)22/h2-6,8H,1,7,15H2,(H2,16,21,22)
InChIKey	InChI	1.06	DBWNBHCMJAFUHU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1n(ncc1c2oc(SCC=C)nn2)c3ccc(cc3)[S](N)(=O)=O
SMILES	CACTVS	3.385	Nc1n(ncc1c2oc(SCC=C)nn2)c3ccc(cc3)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C=CCSc1nnc(o1)c2cnn(c2N)c3ccc(cc3)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	C=CCSc1nnc(o1)c2cnn(c2N)c3ccc(cc3)S(=O)(=O)N