Geometry & MOs

Info

ID:	301594
PubChem CID:	123087450
Reduced:	BrSO3N5H24C26 (1)
Stoich.:	ABC3D5E24F26 (1)
Weight, g/mol:	506.04121
ΔH_f, kcal/mol:	107.05
Dipole, Da:	2.46
IP(EA), eV:	-9.19(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-[3-benzyl-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)Br)CC4=CC=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations