Geometry & MOs

Info

ID:	86314
PubChem CID:	49884057
Reduced:	S2O3N5C23H25 (1)
Stoich.:	A2B3C5D23E25 (1)
Weight, g/mol:	452.188212
ΔH_f, kcal/mol:	-24.4
Dipole, Da:	4.96
IP(EA), eV:	-8.76(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2=C(C(=C(S2)C)C)C#N)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations