Geometry & MOs

Info

ID:	40716
PubChem CID:	8144576
Reduced:	SO2N5C21H22 (1)
Stoich.:	AB2C5D21E22 (1)
Weight, g/mol:	386.214033
ΔH_f, kcal/mol:	56.9
Dipole, Da:	9.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800392
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N4C2=NN(C4=S)C[NH+]5CCOCC5

DOS

IR

Vibrations