Geometry & MOs

Info

ID:	85997
PubChem CID:	49880884
Reduced:	ClSO3N4C22H23 (1)
Stoich.:	ABC3D4E22F23 (1)
Weight, g/mol:	470.117939
ΔH_f, kcal/mol:	-43.03
Dipole, Da:	4.52
IP(EA), eV:	-8.88(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-chlorophenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=CC=C1Cl)SC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations