Geometry & MOs

Info

ID:	41556
PubChem CID:	8146284
Reduced:	O2S2N4C17H25 (1)
Stoich.:	A2B2C4D17E25 (1)
Weight, g/mol:	380.134068
ΔH_f, kcal/mol:	-12.47
Dipole, Da:	5.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.805550
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)C[NH+]2CCC[C@@H](C2)C(=O)OCC)C3=CC=CS3

DOS

IR

Vibrations