Geometry & MOs

Info

ID:	40329
PubChem CID:	8143940
Reduced:	SO2N5C18H24 (1)
Stoich.:	AB2C5D18E24 (1)
Weight, g/mol:	380.190892
ΔH_f, kcal/mol:	15.04
Dipole, Da:	1.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.807401
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC(=O)N(C1)CC2=NN(C(=S)O2)C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations