ISDA: 5C89

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4YT

IUPAC Name: 1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)ccc1nncn12

InChI: InChI=1S/C10H7N3/c1-2-4-9-8(3-1)5-6-10-12-11-7-13(9)10/h1-7H

InChI Key: PIRYKGLQLCKQPG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H15 N3 O

Molecular weight: 241.288

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline
OpenEye OEToolkits	1.9.2	1-ethyl-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc1n2c(nn1)cc(c3c2cc(cc3)OC)C
InChI	InChI	1.03	InChI=1S/C14H15N3O/c1-4-13-15-16-14-7-9(2)11-6-5-10(18-3)8-12(11)17(13)14/h5-8H,4H2,1-3H3
InChIKey	InChI	1.03	USUCVCYKXJVXOI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nnc2cc(C)c3ccc(OC)cc3n12
SMILES	CACTVS	3.385	CCc1nnc2cc(C)c3ccc(OC)cc3n12
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCc1nnc2n1c3cc(ccc3c(c2)C)OC
SMILES	OpenEye OEToolkits	1.9.2	CCc1nnc2n1c3cc(ccc3c(c2)C)OC

Chemical Database Mapping

Database	Reference ID
PubChem	723138