Geometry & MOs

Info

ID:	41521
PubChem CID:	8146093
Reduced:	S2O3N4C18H25 (1)
Stoich.:	A2B3C4D18E25 (1)
Weight, g/mol:	374.177647
ΔH_f, kcal/mol:	-58.95
Dipole, Da:	13.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816691
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S)-1-[[3-methyl-4-(4-methylphenyl)-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)SC(=N2)NC3=CC=CC=C3OC

DOS

IR

Vibrations