Geometry & MOs

Info

ID:	40889
PubChem CID:	8144909
Reduced:	SO2N4C17H23 (1)
Stoich.:	AB2C4D17E23 (1)
Weight, g/mol:	346.146347
ΔH_f, kcal/mol:	-4.14
Dipole, Da:	5.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.827262
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C=N2)C3=CC=CC=C3

DOS

IR

Vibrations