Geometry & MOs

Info

ID:	296700
PubChem CID:	117589095
Reduced:	O3N4C15H18 (1)
Stoich.:	A3B4C15D18 (1)
Weight, g/mol:	363.169525
ΔH_f, kcal/mol:	-41.13
Dipole, Da:	6.72
IP(EA), eV:	-8.99(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-methylphenyl)-5-(4-phenylpiperazin-1-yl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1N2N=C(C(=N2)N3CCOCC3)C(=O)O

DOS

IR

Vibrations