Geometry & MOs

Info

ID:	185248
PubChem CID:	77275244
Reduced:	FSO2N5H22C24 (1)
Stoich.:	ABC2D5E22F24 (1)
Weight, g/mol:	449.166331
ΔH_f, kcal/mol:	-3.82
Dipole, Da:	4.77
IP(EA), eV:	-9.35(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]-6-fluorobenzonitrile

Drug info:

PubChemData

Smile

C1CC1C(=O)N2CCC(C2)CC3=NNC(=O)N3C4=C(C=C(C=C4)C5=CC6=C(C=C5)SC=N6)F

DOS

IR

Vibrations