Geometry & MOs

Info

ID:	28607
PubChem CID:	828564
Reduced:	OSN3H15C17 (1)
Stoich.:	ABC3D15E17 (1)
Weight, g/mol:	230.116761
ΔH_f, kcal/mol:	58.24
Dipole, Da:	2.99
IP(EA), eV:	-8.74(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)N2C(=NC(=N2)C3=CC=CC=C3)SC

DOS

IR

Vibrations