Geometry & MOs

Info

ID:	40332
PubChem CID:	8143950
Reduced:	ClSN5C20H22 (1)
Stoich.:	ABC5D20E22 (1)
Weight, g/mol:	380.190892
ΔH_f, kcal/mol:	96.14
Dipole, Da:	4.0
IP(EA), eV:	-8.33(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C=NN(C2=S)CN3CCN(CC3)C4=CC=CC=C4)Cl

DOS

IR

Vibrations