Geometry & MOs

Info

ID:	379576
PubChem CID:	134446617
Reduced:	ON6C22H28 (1)
Stoich.:	AB6C22D28 (1)
Weight, g/mol:	388.193297
ΔH_f, kcal/mol:	45.44
Dipole, Da:	10.24
IP(EA), eV:	-8.33(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(E)-2-(4-methylphenyl)sulfonyl-6-(1,2,4-triazol-4-yl)hex-1-enyl]piperidine

Drug info:

PubChemData

Smile

CCC1CCN(CC1)C2=CC(=NC3=C2C=CN=C3C4=CC=NN4)N5CCOCC5

DOS

IR

Vibrations