Geometry & MOs

Info

ID:	41014
PubChem CID:	8145123
Reduced:	ClOSN4H15C18 (1)
Stoich.:	ABCD4E15F18 (1)
Weight, g/mol:	395.13085
ΔH_f, kcal/mol:	43.82
Dipole, Da:	5.17
IP(EA), eV:	-9.27(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(CC1=NC(=O)C2=C(N1)C=C(C=C2)Cl)CC3=NC4=CC=CC=C4S3

DOS

IR

Vibrations