Geometry & MOs

Info

ID:	40491
PubChem CID:	8144228
Reduced:	O3N4C18H24 (1)
Stoich.:	A3B4C18D24 (1)
Weight, g/mol:	386.147313
ΔH_f, kcal/mol:	-87.93
Dipole, Da:	2.6
IP(EA), eV:	-8.31(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCN1C(=O)C(=O)N(C1=O)CN2CCN(CC2)C3=CC=CC=C3

DOS

IR

Vibrations