ISDA: 28IV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JY6

IUPAC Name: (E)-2-(4-(4-((4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)-3-chlorobenzylidene)hydrazine-1-carbothioamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccc(Cn3cc(C4CC4)nn3)cc2)cc1

InChI: InChI=1S/C18H17N3O/c1-2-4-16(5-3-1)22-17-10-6-14(7-11-17)12-21-13-18(19-20-21)15-8-9-15/h1-7,10-11,13,15H,8-9,12H2

InChI Key: ORWLQTYPFAQFPC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H19 Cl N6 O2 S

Molecular weight: 442.922

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(~{E})-[3-chloranyl-4-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]phenyl]methylideneamino]thiourea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H19ClN6O2S/c21-15-7-12(9-23-25-20(22)30)1-5-18(15)29-19-6-2-13(8-17(19)28)10-27-11-16(24-26-27)14-3-4-14/h1-2,5-9,11,14,28H,3-4,10H2,(H3,22,25,30)/b23-9+
InChIKey	InChI	1.06	FYMJBIRSPKWEFW-NUGSKGIGSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=S)N\N=C\c1ccc(Oc2ccc(Cn3cc(nn3)C4CC4)cc2O)c(Cl)c1
SMILES	CACTVS	3.385	NC(=S)NN=Cc1ccc(Oc2ccc(Cn3cc(nn3)C4CC4)cc2O)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cn2cc(nn2)C3CC3)O)Oc4ccc(cc4Cl)/C=N/NC(=S)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cn2cc(nn2)C3CC3)O)Oc4ccc(cc4Cl)C=NNC(=S)N