Geometry & MOs

Info

ID:	40719
PubChem CID:	8144582
Reduced:	OSN4C21H31 (1)
Stoich.:	ABC4D21E31 (1)
Weight, g/mol:	386.214033
ΔH_f, kcal/mol:	23.91
Dipole, Da:	6.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.796884
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@@H]1N2C(=NN(C2=S)C[NH+]3CCOCC3)C4=CC=CC(=C4)C

DOS

IR

Vibrations