Geometry & MOs

Info

ID:	79552
PubChem CID:	49829466
Reduced:	O4N6H22C23 (1)
Stoich.:	A4B6C22D23 (1)
Weight, g/mol:	439.276967
ΔH_f, kcal/mol:	-5.64
Dipole, Da:	2.43
IP(EA), eV:	-8.31(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methyl-3-phenylprop-2-enyl)-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NOC(=N2)C3CC4=C(CN3C(=O)NC5=CC=C(C=C5)OC)NC=N4

DOS

IR

Vibrations