Geometry & MOs

Info

ID:	41018
PubChem CID:	8145128
Reduced:	SO2N4C19H27 (1)
Stoich.:	AB2C4D19E27 (1)
Weight, g/mol:	374.177647
ΔH_f, kcal/mol:	-8.28
Dipole, Da:	7.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803886
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(3-benzyl-4-methyl-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)CC3=CC=CC=C3)C

DOS

IR

Vibrations