ISDA: 7NZY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UX2

IUPAC Name: 9-chloranyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1coc(-c2nc3c4ccccc4ncn3n2)c1

InChI: InChI=1S/C13H8N4O/c1-2-5-10-9(4-1)13-15-12(11-6-3-7-18-11)16-17(13)8-14-10/h1-8H

InChI Key: RRXBCWBQZQMUBM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H8 Cl N5 O

Molecular weight: 285.689

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	9-chloranyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
InChIKey	InChI	1.03	MSJODEOZODDVGW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4
SMILES	CACTVS	3.385	Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(oc1)c2nc3c4cc(ccc4nc(n3n2)N)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(oc1)c2nc3c4cc(ccc4nc(n3n2)N)Cl

Chemical Database Mapping