Geometry & MOs

Info

ID:	40686
PubChem CID:	8144527
Reduced:	SO2N5C22H24 (1)
Stoich.:	AB2C5D22E24 (1)
Weight, g/mol:	354.138856
ΔH_f, kcal/mol:	38.64
Dipole, Da:	4.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.885592
Charge, e:	1

Chem-info

IUPAC name:

2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2C(=O)C3=CC=CC=C3N4C2=NN(C4=S)C[NH+]5CCOCC5)C

DOS

IR

Vibrations