Geometry & MOs

Info

ID:	40973
PubChem CID:	8145045
Reduced:	SO2N5C22H26 (1)
Stoich.:	AB2C5D22E26 (1)
Weight, g/mol:	423.172896
ΔH_f, kcal/mol:	29.78
Dipole, Da:	4.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.817480
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(4-phenyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations