Geometry & MOs

Info

ID:	41008
PubChem CID:	8145112
Reduced:	SO3N4C19H27 (1)
Stoich.:	AB3C4D19E27 (1)
Weight, g/mol:	390.172562
ΔH_f, kcal/mol:	-52.35
Dipole, Da:	6.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.813665
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[[3-(4-methoxyphenyl)-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=C(C=C3)OC)C

DOS

IR

Vibrations