Geometry & MOs

Info

ID:	301246
PubChem CID:	123071366
Reduced:	FSN5C22H22 (1)
Stoich.:	ABC5D22E22 (1)
Weight, g/mol:	371.085224
ΔH_f, kcal/mol:	76.64
Dipole, Da:	7.89
IP(EA), eV:	-8.62(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine

Drug info:

PubChemData

Smile

CCN1C(=C(C2=CC=CC=C21)/C=N\N3C(=NN=C3SCC4=CC=C(C=C4)F)C)C

DOS

IR

Vibrations