Geometry & MOs

Info

ID:	121621
PubChem CID:	50775135
Reduced:	FO3N5H22C23 (1)
Stoich.:	AB3C5D22E23 (1)
Weight, g/mol:	382.175339
ΔH_f, kcal/mol:	-90.52
Dipole, Da:	3.71
IP(EA), eV:	-9.31(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(cyanomethyl)-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CN1C(=O)C2=C(C=C(C=C2)C(=O)NC3CCCC3)N4C1=NN(C4=O)CC5=CC(=CC=C5)F

DOS

IR

Vibrations