Geometry & MOs

Info

ID:	40486
PubChem CID:	8144220
Reduced:	OSN5C20H24 (1)
Stoich.:	ABC5D20E24 (1)
Weight, g/mol:	381.162332
ΔH_f, kcal/mol:	89.48
Dipole, Da:	8.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.888807
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations