ISDA: 28IW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JY4

IUPAC Name: (E)-2-(4-(4-((4-butyl-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(Cn3ccnn3)cc2)cc1

InChI: InChI=1S/C15H13N3O/c1-2-4-14(5-3-1)19-15-8-6-13(7-9-15)12-18-11-10-16-17-18/h1-11H,12H2

InChI Key: DLVTYHCRKGCRQY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H24 N6 O2 S

Molecular weight: 424.519

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(~{E})-[4-[4-[(4-butyl-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/C21H24N6O2S/c1-2-3-4-17-14-27(26-24-17)13-16-7-10-20(19(28)11-16)29-18-8-5-15(6-9-18)12-23-25-21(22)30/h5-12,14,28H,2-4,13H2,1H3,(H3,22,25,30)/b23-12+
InChIKey	InChI	1.06	OKMVBQIAOSHJJR-FSJBWODESA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCc1cn(Cc2ccc(Oc3ccc(cc3)\C=N\NC(N)=S)c(O)c2)nn1
SMILES	CACTVS	3.385	CCCCc1cn(Cc2ccc(Oc3ccc(cc3)C=NNC(N)=S)c(O)c2)nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCc1cn(nn1)Cc2ccc(c(c2)O)Oc3ccc(cc3)/C=N/NC(=S)N
SMILES	OpenEye OEToolkits	2.0.7	CCCCc1cn(nn1)Cc2ccc(c(c2)O)Oc3ccc(cc3)C=NNC(=S)N