Geometry & MOs

Info

ID:	86159
PubChem CID:	49882208
Reduced:	OS2N4C21H24 (1)
Stoich.:	AB2C4D21E24 (1)
Weight, g/mol:	402.172562
ΔH_f, kcal/mol:	35.36
Dipole, Da:	6.92
IP(EA), eV:	-8.73(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=CC=CC(=C2C)C)CSC3=CC=CC=C3

DOS

IR

Vibrations