Geometry & MOs

Info

ID:	86438
PubChem CID:	49885554
Reduced:	SO3N4C20H26 (1)
Stoich.:	AB3C4D20E26 (1)
Weight, g/mol:	484.13359
ΔH_f, kcal/mol:	-52.85
Dipole, Da:	4.42
IP(EA), eV:	-8.99(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-chlorophenyl)-2-[[5-(2-methyl-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)NC(=O)CSC1=NN=C(N1CC=C)C2C(OC3=CC=CC=C3O2)C

DOS

IR

Vibrations