Geometry & MOs

Info

ID:	296701
PubChem CID:	117589101
Reduced:	O2N5C20H21 (1)
Stoich.:	A2B5C20D21 (1)
Weight, g/mol:	427.06439
ΔH_f, kcal/mol:	34.17
Dipole, Da:	6.85
IP(EA), eV:	-8.35(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2N=C(C(=N2)N3CCN(CC3)C4=CC=CC=C4)C(=O)O

DOS

IR

Vibrations