Geometry & MOs

Info

ID:	136986
PubChem CID:	52134961
Reduced:	FNSO2C17H20 (1)
Stoich.:	ABCD2E17F20 (1)
Weight, g/mol:	484.236893
ΔH_f, kcal/mol:	-96.65
Dipole, Da:	5.3
IP(EA), eV:	-9.56(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[4-ethyl-5-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-piperidin-1-ylpyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

C[C@H](CCNS(=O)(=O)CC1=CC=C(C=C1)F)C2=CC=CC=C2

DOS

IR

Vibrations