Geometry & MOs

Info

ID:	36778
PubChem CID:	8012591
Reduced:	FO6H17C23 (1)
Stoich.:	AB6C17D23 (1)
Weight, g/mol:	346.125218
ΔH_f, kcal/mol:	-195.33
Dipole, Da:	3.7
IP(EA), eV:	-9.15(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile

Drug info:

PubChemData

Smile

C1C2=C(C(=CC(=C2)F)COC(=O)C3=CC4=C(C=C3)OCO4)O[C@@H](O1)C5=CC=CC=C5

DOS

IR

Vibrations