Geometry & MOs

Info

ID:	41011
PubChem CID:	8145117
Reduced:	SO3N4C21H28 (1)
Stoich.:	AB3C4D21E28 (1)
Weight, g/mol:	375.185472
ΔH_f, kcal/mol:	-53.6
Dipole, Da:	5.42
IP(EA), eV:	-8.14(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[4-methyl-3-(2-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=C(C=C3)OC)CC=C

DOS

IR

Vibrations