Geometry & MOs

Info

ID:	40176
PubChem CID:	8143688
Reduced:	OSN4C23H29 (1)
Stoich.:	ABC4D23E29 (1)
Weight, g/mol:	408.198383
ΔH_f, kcal/mol:	64.15
Dipole, Da:	5.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.821656
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-5-[(4-ethylphenoxy)methyl]-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)OCC2=NN(C(=S)N2CC3=CC=CC=C3)C[NH+]4CCCC4

DOS

IR

Vibrations