Geometry & MOs

Info

ID:	40698
PubChem CID:	8144548
Reduced:	OSN4C16H21 (1)
Stoich.:	ABC4D16E21 (1)
Weight, g/mol:	316.135782
ΔH_f, kcal/mol:	73.43
Dipole, Da:	5.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806789
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1C2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCOCC4

DOS

IR

Vibrations