Geometry & MOs

Info

ID:	40714
PubChem CID:	8144569
Reduced:	OSN4C17H23 (1)
Stoich.:	ABC4D17E23 (1)
Weight, g/mol:	330.151433
ΔH_f, kcal/mol:	67.48
Dipole, Da:	5.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.802189
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-5-cyclopropyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CC1C2=NN(C(=S)N2CC3=CC=CC=C3)C[NH+]4CCOCC4

DOS

IR

Vibrations