ISDA: 7ZPE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JP6

IUPAC Name: 2-[(4-chlorophenyl)methylamino]-5-propyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC=Nc2nc(NCc3ccccc3)nn21

InChI: InChI=1S/C12H11N5O/c18-10-6-7-13-12-15-11(16-17(10)12)14-8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,14,16)

InChI Key: IXXSNOQQWFCJCM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H16 Cl N5 O

Molecular weight: 317.773

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(4-chlorophenyl)methylamino]-5-propyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16ClN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,17,20)
InChIKey	InChI	1.06	ANNQZQCITGVRKA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC1=Nc2nc(NCc3ccc(Cl)cc3)nn2C(=O)C1
SMILES	CACTVS	3.385	CCCC1=Nc2nc(NCc3ccc(Cl)cc3)nn2C(=O)C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC1=Nc2nc(nn2C(=O)C1)NCc3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCCC1=Nc2nc(nn2C(=O)C1)NCc3ccc(cc3)Cl