Geometry & MOs

Info

ID:	176459
PubChem CID:	76051103
Reduced:	O2N5C17H21 (1)
Stoich.:	A2B5C17D21 (1)
Weight, g/mol:	333.171536
ΔH_f, kcal/mol:	-29.8
Dipole, Da:	6.77
IP(EA), eV:	-9.95(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-[(4-methylphenyl)methyl]-2-propyl-3H-[1,2,4]triazolo[1,5-c]quinazolin-6-ium-5-one

Drug info:

PubChemData

Smile

CC(CN1C=NC=N1)NC(=O)C2CCC(NC2=O)C3=CC=CC=C3

DOS

IR

Vibrations