Geometry & MOs

Info

ID:	171485
PubChem CID:	75383745
Reduced:	F3N3O4H20C22 (1)
Stoich.:	A3B3C4D20E22 (1)
Weight, g/mol:	419.097817
ΔH_f, kcal/mol:	-244.46
Dipole, Da:	10.01
IP(EA), eV:	-9.54(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)OC(C)C(=O)NC2=CC=C(C=C2)N3C(=C(C=N3)C(=O)O)C(F)(F)F)C

DOS

IR

Vibrations