Geometry & MOs

Info

ID:	40138
PubChem CID:	8143626
Reduced:	O2N3C13H21 (1)
Stoich.:	A2B3C13D21 (1)
Weight, g/mol:	342.138856
ΔH_f, kcal/mol:	-103.93
Dipole, Da:	1.51
IP(EA), eV:	-9.12(0.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC2(CC1)C(=O)N(C(=O)N2)CN3CCCC3

DOS

IR

Vibrations