Geometry & MOs

Info

ID:	40199
PubChem CID:	8143739
Reduced:	SO2N4C20H20 (1)
Stoich.:	AB2C4D20E20 (1)
Weight, g/mol:	407.141596
ΔH_f, kcal/mol:	39.33
Dipole, Da:	3.95
IP(EA), eV:	-8.24(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=S)N(C(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

DOS

IR

Vibrations