Geometry & MOs

Info

ID:	301754
PubChem CID:	123094482
Reduced:	ClFSO2N5H13C17 (1)
Stoich.:	ABCD2E5F13G17 (1)
Weight, g/mol:	411.100125
ΔH_f, kcal/mol:	70.67
Dipole, Da:	7.97
IP(EA), eV:	-9.08(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(Z)-[3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=C(C=CC=C2Cl)F)SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations