Geometry & MOs

Info

ID:	122301
PubChem CID:	50801575
Reduced:	ClN5H22C23 (1)
Stoich.:	AB5C22D23 (1)
Weight, g/mol:	413.221561
ΔH_f, kcal/mol:	100.98
Dipole, Da:	7.42
IP(EA), eV:	-9.01(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)NC2=C3CCCC3=NC4=NC(=NN24)CC5=CC=C(C=C5)Cl

DOS

IR

Vibrations