Geometry & MOs

Info

ID:	40696
PubChem CID:	8144546
Reduced:	OSN4C14H19 (1)
Stoich.:	ABC4D14E19 (1)
Weight, g/mol:	290.120132
ΔH_f, kcal/mol:	53.75
Dipole, Da:	5.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800858
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=NN(C(=S)N1C2=CC=CC=C2)C[NH+]3CCOCC3

DOS

IR

Vibrations