Geometry & MOs

Info

ID:	166001
PubChem CID:	74623953
Reduced:	SCl2N4O4C16H21 (1)
Stoich.:	AB2C4D4E16F21 (1)
Weight, g/mol:	366.142228
ΔH_f, kcal/mol:	-131.87
Dipole, Da:	6.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759862
Charge, e:	1

Chem-info

IUPAC name:

1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N,N-dimethylpyrrolidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

CC(C(=O)N1CCNC1=O)[NH+]2CCN(CC2)S(=O)(=O)C3=C(C=CC(=C3)Cl)Cl

DOS

IR

Vibrations