Geometry & MOs

Info

ID:	301744
PubChem CID:	123094309
Reduced:	SO2N5H17C18 (1)
Stoich.:	AB2C5D17E18 (1)
Weight, g/mol:	477.090703
ΔH_f, kcal/mol:	121.78
Dipole, Da:	11.81
IP(EA), eV:	-9.17(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(Z)-[3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl] 4-fluorobenzoate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)/C=N\N2C=NN=C2SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations