Geometry & MOs

Info

ID:	86133
PubChem CID:	49882118
Reduced:	OS2N4C20H28 (1)
Stoich.:	AB2C4D20E28 (1)
Weight, g/mol:	488.16306
ΔH_f, kcal/mol:	-7.2
Dipole, Da:	5.7
IP(EA), eV:	-8.86(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-4-[[4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(3-methyl-1H-benzimidazol-2-ylidene)-3-oxobutanenitrile

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2CCCCC2)CSC3=CC=CC=C3

DOS

IR

Vibrations