Geometry & MOs

Info

ID:	301711
PubChem CID:	123092457
Reduced:	SO2F3N4H21C22 (1)
Stoich.:	AB2C3D4E21F22 (1)
Weight, g/mol:	410.141262
ΔH_f, kcal/mol:	-125.39
Dipole, Da:	5.88
IP(EA), eV:	-9.06(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-5-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=CC=C2)C(F)(F)F)SCC3=CC(=CC=C3)C(=O)OC

DOS

IR

Vibrations