Geometry & MOs

Info

ID:	122272
PubChem CID:	50800587
Reduced:	ClON5H22C27 (1)
Stoich.:	ABC5D22E27 (1)
Weight, g/mol:	369.195346
ΔH_f, kcal/mol:	109.63
Dipole, Da:	3.72
IP(EA), eV:	-8.99(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-ethylphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

Drug info:

PubChemData

Smile

C1CCC2=NC3=NC(=NN3C(=C2C1)NC4=CC=C(C=C4)OC5=CC=C(C=C5)Cl)C6=CC=CC=C6

DOS

IR

Vibrations