Geometry & MOs

Info

ID:	40538
PubChem CID:	8144294
Reduced:	N3O6C20H27 (1)
Stoich.:	A3B6C20D27 (1)
Weight, g/mol:	311.073335
ΔH_f, kcal/mol:	-212.87
Dipole, Da:	1.42
IP(EA), eV:	-8.3(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(3-chlorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)N2C(=O)C(=O)N(C2=O)CN3CCOCC3)OCCC

DOS

IR

Vibrations