Geometry & MOs

Info

ID:	172706
PubChem CID:	75542160
Reduced:	S2O3N4C26H28 (1)
Stoich.:	A2B3C4D26E28 (1)
Weight, g/mol:	447.22704
ΔH_f, kcal/mol:	-10.37
Dipole, Da:	2.21
IP(EA), eV:	-8.32(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-4-phenyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)CN2C3NN=C(N3C4=C(C2=O)SC=C4)SCC5=CC=CC(=C5)C)OCC

DOS

IR

Vibrations