Geometry & MOs

Info

ID:	121068
PubChem CID:	50754726
Reduced:	ClN3O3H16C18 (1)
Stoich.:	AB3C3D16E18 (1)
Weight, g/mol:	475.167811
ΔH_f, kcal/mol:	-18.75
Dipole, Da:	6.96
IP(EA), eV:	-9.54(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[2-[(5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)Cl)C(=O)NCC2=NOC(=N2)CC3=CC=CC=C3

DOS

IR

Vibrations