Geometry & MOs

Info

ID:	41002
PubChem CID:	8145105
Reduced:	SO2N3C22H29 (1)
Stoich.:	AB2C3D22E29 (1)
Weight, g/mol:	391.180387
ΔH_f, kcal/mol:	-63.43
Dipole, Da:	3.55
IP(EA), eV:	-7.84(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)CN2C3=C(CCCC3)N(C2=S)C4=CC=CC=C4

DOS

IR

Vibrations