Geometry & MOs

Info

ID:	137786
PubChem CID:	52262135
Reduced:	ClSN3O3C17H27 (1)
Stoich.:	ABC3D3E17F27 (1)
Weight, g/mol:	407.055195
ΔH_f, kcal/mol:	-108.92
Dipole, Da:	4.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754430
Charge, e:	0

Chem-info

IUPAC name:

[2-(2,6-dichloroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

C[NH+](C)[C@@H](CNC(=O)[C@@H]1CCCCN1S(=O)(=O)C)C2=CC=CC=C2Cl

DOS

IR

Vibrations