Geometry & MOs

Info

ID:	85969
PubChem CID:	49880710
Reduced:	SO4N5H27C28 (1)
Stoich.:	AB4C5D27E28 (1)
Weight, g/mol:	414.11619
ΔH_f, kcal/mol:	-39.11
Dipole, Da:	10.84
IP(EA), eV:	-8.27(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-fluorophenyl)-2-[[4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=C(C=C1)NC(=O)C)SC2=NN=C(N2C3=CC=CC=C3)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations