Geometry & MOs

Info

ID:	40258
PubChem CID:	8143826
Reduced:	SN3C18H24 (1)
Stoich.:	AB3C18D24 (1)
Weight, g/mol:	380.167083
ΔH_f, kcal/mol:	57.36
Dipole, Da:	6.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784209
Charge, e:	0

Chem-info

IUPAC name:

4-(4-ethoxyphenyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CCC2=C(C1)N(C(=S)N2C3=CC=CC=C3)C[NH+]4CCCC4

DOS

IR

Vibrations