ISDA: 9QZZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JBG

IUPAC Name: 5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nncs2)cc1

InChI: InChI=1S/C8H6N2S/c1-2-4-7(5-3-1)8-10-9-6-11-8/h1-6H

InChI Key: ZMJRUUBDMPKHJS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H9 N3 O S

Molecular weight: 207.252

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H9N3OS/c1-13-7-5-3-2-4-6(7)8-11-12-9(10)14-8/h2-5H,1H3,(H2,10,12)
InChIKey	InChI	1.06	FIAPYAFRFHBTLA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1c2sc(N)nn2
SMILES	CACTVS	3.385	COc1ccccc1c2sc(N)nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccccc1c2nnc(s2)N
SMILES	OpenEye OEToolkits	2.0.7	COc1ccccc1c2nnc(s2)N

Chemical Database Mapping