Geometry & MOs

Info

ID:	41694
PubChem CID:	8146838
Reduced:	SN4C18H21 (1)
Stoich.:	AB4C18D21 (1)
Weight, g/mol:	324.140868
ΔH_f, kcal/mol:	104.8
Dipole, Da:	4.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.090434
Charge, e:	0

Chem-info

IUPAC name:

2-[[benzyl(ethyl)amino]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1)CN2C(=S)N=C(N2)C3=CC=CC=C3

DOS

IR

Vibrations