Geometry & MOs

Info

ID:	41285
PubChem CID:	8145603
Reduced:	FSN5C21H25 (1)
Stoich.:	ABC5D21E25 (1)
Weight, g/mol:	397.173645
ΔH_f, kcal/mol:	67.6
Dipole, Da:	6.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.804304
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN(C(=S)N1CC2=CC=CC=C2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations