Geometry & MOs

Info

ID:	40718
PubChem CID:	8144580
Reduced:	ClO2N3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	387.221858
ΔH_f, kcal/mol:	14.28
Dipole, Da:	7.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772291
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C[NH+](CC2=NC(=O)C3=C(N2)C=C(C=C3)Cl)C4CC4

DOS

IR

Vibrations