Geometry & MOs

Info

ID:	86424
PubChem CID:	49885402
Reduced:	SN3O3C23H25 (1)
Stoich.:	AB3C3D23E25 (1)
Weight, g/mol:	456.102289
ΔH_f, kcal/mol:	-37.62
Dipole, Da:	4.13
IP(EA), eV:	-8.78(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations