Geometry & MOs

Info

ID:	28605
PubChem CID:	828561
Reduced:	OSN3H17C18 (1)
Stoich.:	ABC3D17E18 (1)
Weight, g/mol:	313.068511
ΔH_f, kcal/mol:	53.95
Dipole, Da:	0.89
IP(EA), eV:	-8.88(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-fluorophenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone

Drug info:

PubChemData

Smile

CSC1=NC(=NN1C(=O)CCC2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations