Geometry & MOs

Info

ID:	40256
PubChem CID:	8143824
Reduced:	SN4C15H21 (1)
Stoich.:	AB4C15D21 (1)
Weight, g/mol:	288.140868
ΔH_f, kcal/mol:	65.91
Dipole, Da:	4.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126268
Charge, e:	0

Chem-info

IUPAC name:

5-(4-ethylphenyl)-2-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCCC3

DOS

IR

Vibrations