Geometry & MOs

Info

ID:	172779
PubChem CID:	75551237
Reduced:	ClO2N5C22H26 (1)
Stoich.:	AB2C5D22E26 (1)
Weight, g/mol:	445.077552
ΔH_f, kcal/mol:	-35.75
Dipole, Da:	5.01
IP(EA), eV:	-8.89(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(5-chloro-2-methylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C2CCCN(C2)C(=O)C3CC(NN3)C4=CC=CC=N4)Cl

DOS

IR

Vibrations