Geometry & MOs

Info

ID:	301751
PubChem CID:	123094445
Reduced:	SO4N5C24H27 (1)
Stoich.:	AB4C5D24E27 (1)
Weight, g/mol:	421.08203
ΔH_f, kcal/mol:	28.15
Dipole, Da:	14.25
IP(EA), eV:	-9.06(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCCOC1=CC=CC=C1C(=O)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)[N+](=O)[O-])C

DOS

IR

Vibrations