Geometry & MOs

Info

ID:	194120
PubChem CID:	78485363
Reduced:	ClSN3O3C15H23 (1)
Stoich.:	ABC3D3E15F23 (1)
Weight, g/mol:	402.03275
ΔH_f, kcal/mol:	-91.07
Dipole, Da:	6.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752148
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-bromophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)N1CC[NH+](CC1)C)N(C2=CC=C(C=C2)Cl)S(=O)(=O)C

DOS

IR

Vibrations