Geometry & MOs

Info

ID:	40996
PubChem CID:	8145092
Reduced:	O2S2N3H18C21 (1)
Stoich.:	A2B2C3D18E21 (1)
Weight, g/mol:	411.125765
ΔH_f, kcal/mol:	78.92
Dipole, Da:	6.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.851912
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(O2)C(=O)N=C(N3)C[NH+](CC4=CC=CS4)CC5=CC=CS5

DOS

IR

Vibrations