Geometry & MOs

Info

ID:	446589
PubChem CID:	135276238
Reduced:	ClSO2N6C21H23 (1)
Stoich.:	ABC2D6E21F23 (1)
Weight, g/mol:	424.183458
ΔH_f, kcal/mol:	14.31
Dipole, Da:	7.06
IP(EA), eV:	-8.76(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[4-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate

Drug info:

PubChemData

Smile

CC1=NN=C2N1C3=C(C(=C(C=C3)OC)Cl)N=C2NCCCCNC(=O)CC4=CC=CS4

DOS

IR

Vibrations