Geometry & MOs

Info

ID:	40731
PubChem CID:	8144600
Reduced:	OS2N4C15H21 (1)
Stoich.:	AB2C4D15E21 (1)
Weight, g/mol:	422.165071
ΔH_f, kcal/mol:	16.21
Dipole, Da:	3.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764220
Charge, e:	1

Chem-info

IUPAC name:

4-(2,6-dimethylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC2=NN(C(=S)S2)C[NH+]3CCOCC3

DOS

IR

Vibrations