Geometry & MOs

Info

ID:	40913
PubChem CID:	8144947
Reduced:	SO2N5C22H25 (1)
Stoich.:	AB2C5D22E25 (1)
Weight, g/mol:	361.169822
ΔH_f, kcal/mol:	14.05
Dipole, Da:	2.98
IP(EA), eV:	-8.42(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)C4=CC=CC=C4

DOS

IR

Vibrations