Geometry & MOs

Info

ID:	86311
PubChem CID:	49884026
Reduced:	SO3N4C23H26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	333.114713
ΔH_f, kcal/mol:	-40.58
Dipole, Da:	4.7
IP(EA), eV:	-8.71(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations