Geometry & MOs

Info

ID:	393682
PubChem CID:	135021470
Reduced:	SN2F3O4H17C20 (1)
Stoich.:	AB2C3D4E17F20 (1)
Weight, g/mol:	391.204848
ΔH_f, kcal/mol:	-257.29
Dipole, Da:	5.86
IP(EA), eV:	-9.38(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-tert-butylphenyl)methyl]-4-phenyl-5-(2-phenylethynyl)triazole

Drug info:

PubChemData

Smile

C1COC(=O)N1C(=O)C(C(C2=CC=CC=C2)SC3=CC=CC=C3)NC(=O)C(F)(F)F

DOS

IR

Vibrations