Geometry & MOs

Info

ID:	40997
PubChem CID:	8145094
Reduced:	ClSO3N4C18H24 (1)
Stoich.:	ABC3D4E18F24 (1)
Weight, g/mol:	410.117939
ΔH_f, kcal/mol:	-67.55
Dipole, Da:	6.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.167964
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations