Geometry & MOs

Info

ID:	152863
PubChem CID:	56311942
Reduced:	SO3N6C22H24 (1)
Stoich.:	AB3C6D22E24 (1)
Weight, g/mol:	460.222289
ΔH_f, kcal/mol:	-10.71
Dipole, Da:	5.36
IP(EA), eV:	-8.6(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=NN=C3N2C4=C(C(=O)N3C)SC=C4)C5=CC=C(C=C5)C(=O)OC

DOS

IR

Vibrations