Geometry & MOs

Info

ID:	41627
PubChem CID:	8146629
Reduced:	S2N4C16H19 (1)
Stoich.:	A2B4C16D19 (1)
Weight, g/mol:	330.097289
ΔH_f, kcal/mol:	116.67
Dipole, Da:	4.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.963229
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1)CN2C(=S)N=C(N2)C3=CC=CS3

DOS

IR

Vibrations