Geometry & MOs

Info

ID:	41287
PubChem CID:	8145606
Reduced:	ClON3C23H28 (1)
Stoich.:	ABC3D23E28 (1)
Weight, g/mol:	424.19712
ΔH_f, kcal/mol:	-17.24
Dipole, Da:	7.02
IP(EA), eV:	-9.34(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-benzyl-5-cyclopropyl-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC[C@@H](C)C1=CC=C(C=C1)[C@H](C(C)C)NCC2=NC(=O)C3=C(N2)C=C(C=C3)Cl

DOS

IR

Vibrations