Geometry & MOs

Info

ID:	40999
PubChem CID:	8145096
Reduced:	SO2N4C19H27 (1)
Stoich.:	AB2C4D19E27 (1)
Weight, g/mol:	374.177647
ΔH_f, kcal/mol:	-24.45
Dipole, Da:	4.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.944834
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCC(CC3)C(=O)OCC

DOS

IR

Vibrations