Geometry & MOs

Info

ID:	86374
PubChem CID:	49884739
Reduced:	SO3N4H20C22 (1)
Stoich.:	AB3C4D20E22 (1)
Weight, g/mol:	455.108582
ΔH_f, kcal/mol:	3.91
Dipole, Da:	4.21
IP(EA), eV:	-8.89(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)C4=CNC5=CC=CC=C54

DOS

IR

Vibrations