Geometry & MOs

Info

ID:	296702
PubChem CID:	117589112
Reduced:	BrO2N5H18C19 (1)
Stoich.:	AB2C5D18E19 (1)
Weight, g/mol:	408.154603
ΔH_f, kcal/mol:	47.5
Dipole, Da:	4.48
IP(EA), eV:	-8.37(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-benzylpiperazin-1-yl)-2-(2-nitrophenyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=C2)C3=NN(N=C3C(=O)O)C4=CC=C(C=C4)Br

DOS

IR

Vibrations