Geometry & MOs

Info

ID:	122302
PubChem CID:	50801576
Reduced:	ON5C25H27 (1)
Stoich.:	AB5C25D27 (1)
Weight, g/mol:	397.226646
ΔH_f, kcal/mol:	62.59
Dipole, Da:	5.87
IP(EA), eV:	-8.46(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-dimethylphenyl)-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)CC2=NN3C(=C4CCCCC4=NC3=N2)NC5=C(C=CC(=C5)C)OC

DOS

IR

Vibrations