ISDA: 28IX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JY5

IUPAC Name: (E)-2-(4-(4-((4-butyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)-3-fluorobenzylidene)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 H23 F N6 O2 S

Molecular weight: 442.510

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 31

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]-3-fluoranyl-phenyl]methylideneamino]thiourea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H23FN6O2S/c1-2-3-4-16-13-28(27-25-16)12-15-6-8-20(18(29)10-15)30-19-7-5-14(9-17(19)22)11-24-26-21(23)31/h5-11,13,29H,2-4,12H2,1H3,(H3,23,26,31)/b24-11+
InChIKey	InChI	1.06	MNGKSYIMIMDIHT-BHGWPJFGSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCc1cn(Cc2ccc(Oc3ccc(/C=N/NC(N)=S)cc3F)c(O)c2)nn1
SMILES	CACTVS	3.385	CCCCc1cn(Cc2ccc(Oc3ccc(C=NNC(N)=S)cc3F)c(O)c2)nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCc1cn(nn1)Cc2ccc(c(c2)O)Oc3ccc(cc3F)/C=N/NC(=S)N
SMILES	OpenEye OEToolkits	2.0.7	CCCCc1cn(nn1)Cc2ccc(c(c2)O)Oc3ccc(cc3F)C=NNC(=S)N