Geometry & MOs

Info

ID:	41209
PubChem CID:	8145460
Reduced:	ClN3O3C21H23 (1)
Stoich.:	AB3C3D21E23 (1)
Weight, g/mol:	383.157995
ΔH_f, kcal/mol:	-47.58
Dipole, Da:	6.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.876959
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)[C@@H]2CCC[NH+]2CC3=NC(=O)C4=C(N3)C=C(C=C4)Cl

DOS

IR

Vibrations