Geometry & MOs

Info

ID:	137449
PubChem CID:	52209252
Reduced:	SO2N3C16H21 (1)
Stoich.:	AB2C3D16E21 (1)
Weight, g/mol:	311.063009
ΔH_f, kcal/mol:	-67.66
Dipole, Da:	3.47
IP(EA), eV:	-9.06(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-7-oxo-N-(3,4,5-trifluorophenyl)-5,6-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CCC1=NC(=C2C(=C(SC2=N1)C(=O)NC[C@@H]3CCCO3)C)C

DOS

IR

Vibrations