Geometry & MOs

Info

ID:	40871
PubChem CID:	8144879
Reduced:	ClSO2N4C18H23 (1)
Stoich.:	ABC2D4E18F23 (1)
Weight, g/mol:	375.185472
ΔH_f, kcal/mol:	-41.22
Dipole, Da:	4.47
IP(EA), eV:	-8.4(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[4-(2,4-dimethylphenyl)-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(=C(C=C3)C)Cl

DOS

IR

Vibrations