Geometry & MOs

Info

ID:	85976
PubChem CID:	49880738
Reduced:	SO3N4C28H28 (1)
Stoich.:	AB3C4D28E28 (1)
Weight, g/mol:	531.139882
ΔH_f, kcal/mol:	-8.37
Dipole, Da:	2.66
IP(EA), eV:	-8.81(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=C(C=CC=C1C)C)SC2=NN=C(N2C3=CC=CC=C3)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations