Geometry & MOs

Info

ID:	172701
PubChem CID:	75542155
Reduced:	ClSO2N3H10C16 (1)
Stoich.:	ABC2D3E10F16 (1)
Weight, g/mol:	354.156615
ΔH_f, kcal/mol:	-0.04
Dipole, Da:	3.38
IP(EA), eV:	-9.33(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-cyclopentyl-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-4-ium-8-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=O)C3C(=NC2=O)C4=C(S3)N=CC=C4)Cl

DOS

IR

Vibrations