Geometry & MOs

Info

ID:	40980
PubChem CID:	8145058
Reduced:	SO2N4C20H27 (1)
Stoich.:	AB2C4D20E27 (1)
Weight, g/mol:	379.1604
ΔH_f, kcal/mol:	8.04
Dipole, Da:	5.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816300
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3CC3)C4=CC=CC=C4

DOS

IR

Vibrations