Geometry & MOs

Info

ID:	40081
PubChem CID:	8143537
Reduced:	S2N4C15H21 (1)
Stoich.:	A2B4C15D21 (1)
Weight, g/mol:	355.139271
ΔH_f, kcal/mol:	88.89
Dipole, Da:	10.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.798029
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC2=NN(C(=S)S2)C[NH+]3CCCC3)C

DOS

IR

Vibrations