Geometry & MOs

Info

ID:	86351
PubChem CID:	49884386
Reduced:	SO2Cl3N3H18C21 (1)
Stoich.:	AB2C3D3E18F21 (1)
Weight, g/mol:	403.156577
ΔH_f, kcal/mol:	14.7
Dipole, Da:	5.06
IP(EA), eV:	-8.85(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methylpropyl 2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC4=C(C=CC(=C4Cl)Cl)Cl

DOS

IR

Vibrations