Geometry & MOs

Info

ID:	41704
PubChem CID:	8146890
Reduced:	SN4C19H23 (1)
Stoich.:	AB4C19D23 (1)
Weight, g/mol:	338.156518
ΔH_f, kcal/mol:	112.49
Dipole, Da:	4.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808238
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1)CN2C(=S)N(C=N2)C3=CC=CC=C3C

DOS

IR

Vibrations