Geometry & MOs

Info

ID:	122294
PubChem CID:	50801499
Reduced:	BrN5H20C22 (1)
Stoich.:	AB5C20D22 (1)
Weight, g/mol:	399.20591
ΔH_f, kcal/mol:	114.16
Dipole, Da:	3.99
IP(EA), eV:	-8.95(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN3C(=C4CCCC4=NC3=N2)NC5=CC(=C(C=C5)Br)C

DOS

IR

Vibrations