Geometry & MOs

Info

ID:	175962
PubChem CID:	75974125
Reduced:	FO2N4C21H29 (1)
Stoich.:	AB2C4D21E29 (1)
Weight, g/mol:	422.188482
ΔH_f, kcal/mol:	-103.52
Dipole, Da:	5.03
IP(EA), eV:	-9.49(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-chloro-6-fluorophenyl)methyl]-4-(3-methylbutyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

Drug info:

PubChemData

Smile

CC(C)CCN1C2NN(C(=O)N2C3CCCCC3C1=O)CC4=CC(=CC=C4)F

DOS

IR

Vibrations