Geometry & MOs

Info

ID:	41276
PubChem CID:	8145585
Reduced:	FOSN4C20H21 (1)
Stoich.:	ABCD4E20F21 (1)
Weight, g/mol:	409.173645
ΔH_f, kcal/mol:	19.53
Dipole, Da:	3.82
IP(EA), eV:	-8.62(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN1CN2C(=S)OC(=N2)CC3=CC=CC=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations