Geometry & MOs

Info

ID:	86146
PubChem CID:	49882157
Reduced:	SO3N4C24H28 (1)
Stoich.:	AB3C4D24E28 (1)
Weight, g/mol:	452.188212
ΔH_f, kcal/mol:	-47.56
Dipole, Da:	3.53
IP(EA), eV:	-8.77(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC(=O)C(C)SC2=NN=C(N2CC)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations