Geometry & MOs

Info

ID:	121520
PubChem CID:	50771865
Reduced:	BrSO2N5H20C22 (1)
Stoich.:	ABC2D5E20F22 (1)
Weight, g/mol:	375.082367
ΔH_f, kcal/mol:	29.22
Dipole, Da:	3.48
IP(EA), eV:	-8.97(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2=NN3C(=C2)C(=O)NN=C3SCC(=O)NC4=C(C=C(C=C4)C)Br

DOS

IR

Vibrations