Geometry & MOs

Info

ID:	36678
PubChem CID:	8010946
Reduced:	O2N5C20H21 (1)
Stoich.:	A2B5C20D21 (1)
Weight, g/mol:	269.131031
ΔH_f, kcal/mol:	-11.47
Dipole, Da:	8.1
IP(EA), eV:	-8.98(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=N2)C(=O)CCC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations