Geometry & MOs

Info

ID:	28604
PubChem CID:	828558
Reduced:	OSN3C13H15 (1)
Stoich.:	ABC3D13E15 (1)
Weight, g/mol:	323.109233
ΔH_f, kcal/mol:	22.53
Dipole, Da:	1.18
IP(EA), eV:	-8.84(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one

Drug info:

PubChemData

Smile

CCCC(=O)N1C(=NC(=N1)C2=CC=CC=C2)SC

DOS

IR

Vibrations