ISDA: 35UA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DMD

IUPAC Name: ~{N}-(3,4-dichlorophenyl)-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccc(-c2ccn3ncnc3c2)cc1)Nc1ccccc1

InChI: InChI=1S/C20H16N4O/c25-20(23-18-4-2-1-3-5-18)12-15-6-8-16(9-7-15)17-10-11-24-19(13-17)21-14-22-24/h1-11,13-14H,12H2,(H,23,25)

InChI Key: DZKLMPJPRWNLCY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H14 Cl2 N4 O

Molecular weight: 397.257

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(3,4-dichlorophenyl)-2-{4-[(4S)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl}acetamide
OpenEye OEToolkits	3.1.0.0	~{N}-(3,4-dichlorophenyl)-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(cc1Cl)NC(=O)Cc1ccc(cc1)c1ccn2ncnc2c1
InChI	InChI	1.06	InChI=1S/C20H14Cl2N4O/c21-17-6-5-16(11-18(17)22)25-20(27)9-13-1-3-14(4-2-13)15-7-8-26-19(10-15)23-12-24-26/h1-8,10-12H,9H2,(H,25,27)
InChIKey	InChI	1.06	WKWNAJRNCMXGJB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(NC(=O)Cc2ccc(cc2)c3ccn4ncnc4c3)cc1Cl
SMILES	CACTVS	3.385	Clc1ccc(NC(=O)Cc2ccc(cc2)c3ccn4ncnc4c3)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1CC(=O)Nc2ccc(c(c2)Cl)Cl)c3ccn4c(c3)ncn4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1CC(=O)Nc2ccc(c(c2)Cl)Cl)c3ccn4c(c3)ncn4