Geometry & MOs

Info

ID:	36705
PubChem CID:	8011582
Reduced:	SN3O6C19H19 (1)
Stoich.:	AB3C6D19E19 (1)
Weight, g/mol:	259.089167
ΔH_f, kcal/mol:	-208.0
Dipole, Da:	7.04
IP(EA), eV:	-8.74(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)C)C(=O)OCC(=O)NC3=CC(=CC(=C3)OC)OC

DOS

IR

Vibrations