Geometry & MOs

Info

ID:	86394
PubChem CID:	49884866
Reduced:	SN3O3C22H25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	554.159946
ΔH_f, kcal/mol:	-27.42
Dipole, Da:	5.03
IP(EA), eV:	-8.89(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCCCCOC4=CC=CC=C4

DOS

IR

Vibrations