Geometry & MOs

Info

ID:	40674
PubChem CID:	8144505
Reduced:	OSN3C23H23 (1)
Stoich.:	ABC3D23E23 (1)
Weight, g/mol:	349.169822
ΔH_f, kcal/mol:	41.49
Dipole, Da:	6.74
IP(EA), eV:	-9.12(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(2-methoxyethyl)-5-(3-methylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@@H](C2=CC=CS2)N[C@@H](C)C3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations