ISDA: 28IT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JZA

IUPAC Name: (E)-2-(4-(4-((4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)benzylidene)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 H20 N6 O2 S

Molecular weight: 408.477

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(~{E})-[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/C20H20N6O2S/c21-20(29)24-22-10-13-1-6-16(7-2-13)28-19-8-3-14(9-18(19)27)11-26-12-17(23-25-26)15-4-5-15/h1-3,6-10,12,15,27H,4-5,11H2,(H3,21,24,29)/b22-10+
InChIKey	InChI	1.06	QKIHAATZRZYHAG-LSHDLFTRSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=S)N\N=C\c1ccc(Oc2ccc(Cn3cc(nn3)C4CC4)cc2O)cc1
SMILES	CACTVS	3.385	NC(=S)NN=Cc1ccc(Oc2ccc(Cn3cc(nn3)C4CC4)cc2O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1/C=N/NC(=S)N)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C=NNC(=S)N)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4