Geometry & MOs

Info

ID:	121601
PubChem CID:	50774565
Reduced:	SO3N6C27H32 (1)
Stoich.:	AB3C6D27E32 (1)
Weight, g/mol:	497.187461
ΔH_f, kcal/mol:	-57.41
Dipole, Da:	9.57
IP(EA), eV:	-8.76(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butan-2-yl-2-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=C(C=C(C=C2)C(=O)NCC(C)C)N3C1=NN=C3SCC(=O)NC4=CC(=CC(=C4)C)C

DOS

IR

Vibrations