Geometry & MOs

Info

ID:	40476
PubChem CID:	8144201
Reduced:	OSN5C23H28 (1)
Stoich.:	ABC5D23E28 (1)
Weight, g/mol:	421.193632
ΔH_f, kcal/mol:	99.52
Dipole, Da:	6.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803532
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN(C(=S)N2CC=C)C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations