Geometry & MOs

Info

ID:	131880
PubChem CID:	51273928
Reduced:	N2O3C16H22 (1)
Stoich.:	A2B3C16D22 (1)
Weight, g/mol:	388.156912
ΔH_f, kcal/mol:	-88.81
Dipole, Da:	3.87
IP(EA), eV:	-8.47(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)C2CCCN2C(=O)NC3CC3

DOS

IR

Vibrations