Geometry & MOs

Info

ID:	86316
PubChem CID:	49884069
Reduced:	SO3N4C23H26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	466.203862
ΔH_f, kcal/mol:	-42.83
Dipole, Da:	2.53
IP(EA), eV:	-8.61(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)C)C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations