Geometry & MOs

Info

ID:	40471
PubChem CID:	8144195
Reduced:	OSN5C21H26 (1)
Stoich.:	ABC5D21E26 (1)
Weight, g/mol:	395.177982
ΔH_f, kcal/mol:	82.56
Dipole, Da:	6.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803308
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations