Geometry & MOs

Info

ID:	123297
PubChem CID:	50840957
Reduced:	N3O3C22H23 (1)
Stoich.:	A3B3C22D23 (1)
Weight, g/mol:	436.087512
ΔH_f, kcal/mol:	-69.07
Dipole, Da:	6.43
IP(EA), eV:	-8.95(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-[(8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)C3=C(C=C(C=C3)C(=O)OC)N=C2N4CCCCC4

DOS

IR

Vibrations