Geometry & MOs

Info

ID:	121596
PubChem CID:	50774470
Reduced:	SO3N6C26H30 (1)
Stoich.:	AB3C6D26E30 (1)
Weight, g/mol:	439.147824
ΔH_f, kcal/mol:	-55.49
Dipole, Da:	2.56
IP(EA), eV:	-9.15(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butan-2-yl-1-[(3-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=O)C3=C(C=C(C=C3)C(=O)NC(C)C)N4C2=NN=C4SCC(=O)NC(C)C

DOS

IR

Vibrations