Geometry & MOs

Info

ID:	158042
PubChem CID:	56459432
Reduced:	O2N6H20C21 (1)
Stoich.:	A2B6C20D21 (1)
Weight, g/mol:	497.17329
ΔH_f, kcal/mol:	15.72
Dipole, Da:	11.2
IP(EA), eV:	-8.93(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate

Drug info:

PubChemData

Smile

CC1=NC(=NN1)C(C2=CC=CC=C2)NC(=O)CCC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations