Geometry & MOs

Info

ID:	41498
PubChem CID:	8145987
Reduced:	ClO2N3C10H10 (1)
Stoich.:	AB2C3D10E10 (1)
Weight, g/mol:	375.185472
ΔH_f, kcal/mol:	-27.37
Dipole, Da:	3.62
IP(EA), eV:	-9.64(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CNC(=O)C(=O)N/N=C\C1=CC=CC=C1Cl

DOS

IR

Vibrations