Geometry & MOs

Info

ID:	40437
PubChem CID:	8144129
Reduced:	Cl2N3O3C16H19 (1)
Stoich.:	A2B3C3D16E19 (1)
Weight, g/mol:	409.173645
ΔH_f, kcal/mol:	-98.05
Dipole, Da:	9.37
IP(EA), eV:	-8.83(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C/C(=N/NC(=O)COC1=C(C=C(C=C1)Cl)Cl)/CC(=O)N2CCCC2

DOS

IR

Vibrations