Geometry & MOs

Info

ID:	86150
PubChem CID:	49882187
Reduced:	SO3N4C21H28 (1)
Stoich.:	AB3C4D21E28 (1)
Weight, g/mol:	452.188212
ΔH_f, kcal/mol:	-72.0
Dipole, Da:	2.63
IP(EA), eV:	-8.8(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,5-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

CCN1C(=NN=C1SCC(=O)N2CCC(CC2)C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations