Geometry & MOs

Info

ID:	26882
PubChem CID:	801682
Reduced:	ClON3H16C20 (1)
Stoich.:	ABC3D16E20 (1)
Weight, g/mol:	325.088498
ΔH_f, kcal/mol:	54.3
Dipole, Da:	2.77
IP(EA), eV:	-8.55(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)/C=C(\C#N)/C(=O)NCCC2=CNC3=CC=CC=C32)Cl

DOS

IR

Vibrations