Geometry & MOs

Info

ID:	86423
PubChem CID:	49885397
Reduced:	ClSF3O3N4H20C22 (1)
Stoich.:	ABC3D3E4F20G22 (1)
Weight, g/mol:	423.161663
ΔH_f, kcal/mol:	-195.68
Dipole, Da:	6.22
IP(EA), eV:	-9.04(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations