Geometry & MOs

Info

ID:	121922
PubChem CID:	50786615
Reduced:	ClSO4N5H16C22 (1)
Stoich.:	ABC4D5E16F22 (1)
Weight, g/mol:	408.105625
ΔH_f, kcal/mol:	-12.37
Dipole, Da:	3.58
IP(EA), eV:	-9.41(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-2-(4-fluorophenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N(C=N2)CC(=O)NCC3=CC=CO3)C4=NC(=NO4)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations