Geometry & MOs

Info

ID:	122273
PubChem CID:	50800588
Reduced:	N5C23H23 (1)
Stoich.:	A5B23C23 (1)
Weight, g/mol:	399.20591
ΔH_f, kcal/mol:	112.17
Dipole, Da:	6.12
IP(EA), eV:	-8.93(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC2=C3CCCCC3=NC4=NC(=NN24)C5=CC=CC=C5

DOS

IR

Vibrations