Geometry & MOs

Info

ID:	41583
PubChem CID:	8146389
Reduced:	SO2N4C19H27 (1)
Stoich.:	AB2C4D19E27 (1)
Weight, g/mol:	400.193297
ΔH_f, kcal/mol:	-19.1
Dipole, Da:	5.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814584
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N(C(=N2)C)CC3=CC=CC=C3

DOS

IR

Vibrations