Geometry & MOs

Info

ID:	135670
PubChem CID:	51912866
Reduced:	NSO7C19H25 (1)
Stoich.:	ABC7D19E25 (1)
Weight, g/mol:	398.188881
ΔH_f, kcal/mol:	-268.68
Dipole, Da:	6.62
IP(EA), eV:	-9.1(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)COC(=O)[C@H]1CCCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3

DOS

IR

Vibrations