ISDA: 30DC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J5T

IUPAC Name: 2-[bis(fluoranyl)methoxy]-~{N}-[[3-(2-methoxyphenyl)-1~{H}-1,2,4-triazol-5-yl]methyl]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1nc(-c2ccccc2)n[nH]1)c1ccccc1

InChI: InChI=1S/C16H14N4O/c21-16(13-9-5-2-6-10-13)17-11-14-18-15(20-19-14)12-7-3-1-4-8-12/h1-10H,11H2,(H,17,21)(H,18,19,20)

InChI Key: YGFDRNVNFQODOQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H16 F2 N4 O3

Molecular weight: 374.341

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[bis(fluoranyl)methoxy]-~{N}-[[3-(2-methoxyphenyl)-1~{H}-1,2,4-triazol-5-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H16F2N4O3/c1-26-13-8-4-2-6-11(13)16-22-15(23-24-16)10-21-17(25)12-7-3-5-9-14(12)27-18(19)20/h2-9,18H,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKey	InChI	1.06	FZHIMYJNBJNVJX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1c2n[nH]c(CNC(=O)c3ccccc3OC(F)F)n2
SMILES	CACTVS	3.385	COc1ccccc1c2n[nH]c(CNC(=O)c3ccccc3OC(F)F)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccccc1c2nc([nH]n2)CNC(=O)c3ccccc3OC(F)F
SMILES	OpenEye OEToolkits	2.0.7	COc1ccccc1c2nc([nH]n2)CNC(=O)c3ccccc3OC(F)F