Geometry & MOs

Info

ID:	40289
PubChem CID:	8143878
Reduced:	NO2C16H20 (1)
Stoich.:	AB2C16D20 (1)
Weight, g/mol:	369.154921
ΔH_f, kcal/mol:	-36.16
Dipole, Da:	8.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.060165
Charge, e:	1

Chem-info

IUPAC name:

5-benzyl-4-(4-fluorophenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C=CC(=C2C[NH+]3CCCC3)O

DOS

IR

Vibrations