Geometry & MOs

Info

ID:	40911
PubChem CID:	8144944
Reduced:	SO3N4C21H25 (1)
Stoich.:	AB3C4D21E25 (1)
Weight, g/mol:	424.180721
ΔH_f, kcal/mol:	-5.99
Dipole, Da:	6.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.834518
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[(4-phenyl-3-pyridin-4-yl-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)C3=CC=CO3)C4=CC=CC=C4

DOS

IR

Vibrations