Geometry & MOs

Info

ID:	40287
PubChem CID:	8143875
Reduced:	SO2N4C18H18 (1)
Stoich.:	AB2C4D18E18 (1)
Weight, g/mol:	406.170157
ΔH_f, kcal/mol:	66.52
Dipole, Da:	3.02
IP(EA), eV:	-8.61(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(2,5-dimethylphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C3=C(C=CC(=C3)[N+](=O)[O-])N(C2=S)C4=CC=CC=C4

DOS

IR

Vibrations