Geometry & MOs

Info

ID:	41012
PubChem CID:	8145118
Reduced:	SO2N4C19H27 (1)
Stoich.:	AB2C4D19E27 (1)
Weight, g/mol:	377.164737
ΔH_f, kcal/mol:	-20.52
Dipole, Da:	5.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814472
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=CC=C3C)C

DOS

IR

Vibrations