Geometry & MOs

Info

ID:	40720
PubChem CID:	8144583
Reduced:	OSN4C21H30 (1)
Stoich.:	ABC4D21E30 (1)
Weight, g/mol:	387.221858
ΔH_f, kcal/mol:	7.34
Dipole, Da:	5.35
IP(EA), eV:	-8.2(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[(1R,2S)-2-methylcyclohexyl]-5-(3-methylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@@H]1N2C(=NN(C2=S)CN3CCOCC3)C4=CC=CC(=C4)C

DOS

IR

Vibrations