Geometry & MOs

Info

ID:	447623
PubChem CID:	135284296
Reduced:	FN2S2O5C23H29 (1)
Stoich.:	AB2C2D5E23F29 (1)
Weight, g/mol:	398.111436
ΔH_f, kcal/mol:	-208.33
Dipole, Da:	4.84
IP(EA), eV:	-9.14(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrrolo[1,2-a][1,3,5]triazin-4-one

Drug info:

PubChemData

Smile

CCNS(=O)(=O)C1=CC2=C(C=C1)C(CCO2)N3CC[C@@H](C[C@@H]3C4=CC=C(C=C4)F)S(=O)(=O)C

DOS

IR

Vibrations