Geometry & MOs

Info

ID:	86179
PubChem CID:	49882399
Reduced:	SF3O3N4H23C24 (1)
Stoich.:	AB3C3D4E23F24 (1)
Weight, g/mol:	385.091869
ΔH_f, kcal/mol:	-169.99
Dipole, Da:	3.18
IP(EA), eV:	-8.95(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methoxyphenyl)-2-[[4-methyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SC(C)C(=O)NC4=CC=CC=C4C(F)(F)F

DOS

IR

Vibrations