ISDA: 26IW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MG7

IUPAC Name: Ryanozole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccccc1

InChI: InChI=1S/C15H13N5O/c21-14(16-13-9-5-2-6-10-13)11-20-18-15(17-19-20)12-7-3-1-4-8-12/h1-10H,11H2,(H,16,21)

InChI Key: DIXRWFICLYMDRO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H12 F3 N5 O

Molecular weight: 347.295

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[5-[3,5-bis(fluoranyl)phenyl]-1,2,3,4-tetrazol-2-yl]-~{N}-(4-fluorophenyl)-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H12F3N5O/c1-23(14-4-2-11(17)3-5-14)15(25)9-24-21-16(20-22-24)10-6-12(18)8-13(19)7-10/h2-8H,9H2,1H3
InChIKey	InChI	1.06	IRUXEBHABFUBKY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C(=O)Cn1nnc(n1)c2cc(F)cc(F)c2)c3ccc(F)cc3
SMILES	CACTVS	3.385	CN(C(=O)Cn1nnc(n1)c2cc(F)cc(F)c2)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(c1ccc(cc1)F)C(=O)Cn2nc(nn2)c3cc(cc(c3)F)F
SMILES	OpenEye OEToolkits	2.0.7	CN(c1ccc(cc1)F)C(=O)Cn2nc(nn2)c3cc(cc(c3)F)F