Geometry & MOs

Info

ID:	40987
PubChem CID:	8145072
Reduced:	NO6C22H25 (1)
Stoich.:	AB6C22D25 (1)
Weight, g/mol:	375.185472
ΔH_f, kcal/mol:	-196.18
Dipole, Da:	2.48
IP(EA), eV:	-9.67(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CO[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1O[C@@H](OC2)C3=CC=CC=C3)OC)NC(=O)C4=CC=CC=C4

DOS

IR

Vibrations