Geometry & MOs

Info

ID:	121092
PubChem CID:	50755494
Reduced:	SO2N4H18C22 (1)
Stoich.:	AB2C4D18E22 (1)
Weight, g/mol:	383.084081
ΔH_f, kcal/mol:	68.55
Dipole, Da:	7.37
IP(EA), eV:	-8.92(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CCC1=C(SC(=N1)NC(=O)/C=C/C2=CC=CC=C2)C3=NC(=NO3)C4=CC=CC=C4

DOS

IR

Vibrations