Geometry & MOs

Info

ID:	40200
PubChem CID:	8143743
Reduced:	SO2N5C21H21 (1)
Stoich.:	AB2C5D21E21 (1)
Weight, g/mol:	392.154507
ΔH_f, kcal/mol:	36.5
Dipole, Da:	3.31
IP(EA), eV:	-8.44(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N4C2=NN(C4=S)CN5CCCC5

DOS

IR

Vibrations