Geometry & MOs

Info

ID:	40869
PubChem CID:	8144870
Reduced:	ClSO2N4C17H21 (1)
Stoich.:	ABC2D4E17F21 (1)
Weight, g/mol:	395.13085
ΔH_f, kcal/mol:	-32.01
Dipole, Da:	2.13
IP(EA), eV:	-8.54(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[4-(3-chloro-4-methylphenyl)-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(=CC=C3)Cl

DOS

IR

Vibrations