Geometry & MOs

Info

ID:	426587
PubChem CID:	135150854
Reduced:	ClSO3N5C16H20 (1)
Stoich.:	ABC3D5E16F20 (1)
Weight, g/mol:	253.117489
ΔH_f, kcal/mol:	-56.05
Dipole, Da:	4.39
IP(EA), eV:	-9.26(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)Cl)S(=O)(=O)N2CCN(CC2(C)C)C(=O)C3=NNN=C3

DOS

IR

Vibrations