Geometry & MOs

Info

ID:	41015
PubChem CID:	8145124
Reduced:	ClSO2N4C18H24 (1)
Stoich.:	ABC2D4E18F24 (1)
Weight, g/mol:	394.123025
ΔH_f, kcal/mol:	-20.82
Dipole, Da:	4.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799655
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[[3-(2-chlorophenyl)-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)C3=CC=CC=C3Cl)C

DOS

IR

Vibrations