Geometry & MOs

Info

ID:	307987
PubChem CID:	125311156
Reduced:	SO2N5C17H19 (1)
Stoich.:	AB2C5D17E19 (1)
Weight, g/mol:	357.125946
ΔH_f, kcal/mol:	-2.35
Dipole, Da:	9.3
IP(EA), eV:	-8.94(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5R,6S)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

C[C@@H]1[C@H](N2C(=NC1=O)NN=C2SCC(=O)N3CCC4=CC=CC=C43)C

DOS

IR

Vibrations