Geometry & MOs

Info

ID:	41017
PubChem CID:	8145126
Reduced:	SO2N4C19H27 (1)
Stoich.:	AB2C4D19E27 (1)
Weight, g/mol:	375.185472
ΔH_f, kcal/mol:	-22.95
Dipole, Da:	6.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.811275
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations