Geometry & MOs

Info

ID:	301762
PubChem CID:	123094714
Reduced:	SO2N6H18C20 (1)
Stoich.:	AB2C6D18E20 (1)
Weight, g/mol:	411.100125
ΔH_f, kcal/mol:	154.65
Dipole, Da:	5.36
IP(EA), eV:	-9.45(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1N/C=C/2\C=NC3=CC=CC=C32)SCC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations