Geometry & MOs

Info

ID:	85952
PubChem CID:	49880520
Reduced:	FSO2N3H18C19 (1)
Stoich.:	ABC2D3E18F19 (1)
Weight, g/mol:	454.131091
ΔH_f, kcal/mol:	-27.0
Dipole, Da:	4.69
IP(EA), eV:	-8.79(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[2-[[4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C)SCC4=CC=CC=C4F

DOS

IR

Vibrations