Geometry & MOs

Info

ID:	40713
PubChem CID:	8144568
Reduced:	NOC12H13 (2)
Stoich.:	ABC12D13 (2)
Weight, g/mol:	331.159258
ΔH_f, kcal/mol:	-5.78
Dipole, Da:	6.12
IP(EA), eV:	-8.56(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-benzyl-5-cyclopropyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCCCCOC1=CC=CC=C1/C=N\NC(=O)CC2=CC=CC3=CC=CC=C32

DOS

IR

Vibrations