Geometry & MOs

Info

ID:	41626
PubChem CID:	8146627
Reduced:	FN2O2C18H18 (1)
Stoich.:	AB2C2D18E18 (1)
Weight, g/mol:	331.105114
ΔH_f, kcal/mol:	-48.42
Dipole, Da:	8.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.820979
Charge, e:	1

Chem-info

IUPAC name:

benzyl-ethyl-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1)CN2C3=C(C=C(C=C3)F)C(=O)C2=O

DOS

IR

Vibrations