Geometry & MOs

Info

ID:	40528
PubChem CID:	8144276
Reduced:	N2O3C17H24 (1)
Stoich.:	A2B3C17D24 (1)
Weight, g/mol:	380.190892
ΔH_f, kcal/mol:	-68.64
Dipole, Da:	5.55
IP(EA), eV:	-8.41(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC[C@@H]1C[C@@H]1C(=O)NNC=C2C=C(C=CC2=O)OC

DOS

IR

Vibrations