Geometry & MOs

Info

ID:	301803
PubChem CID:	123096222
Reduced:	ClSO3N4C21H23 (1)
Stoich.:	ABC3D4E21F23 (1)
Weight, g/mol:	413.152161
ΔH_f, kcal/mol:	-12.19
Dipole, Da:	5.55
IP(EA), eV:	-9.13(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[[5-butyl-4-[(Z)-pyridin-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=CC=C2Cl)SCC3=CC=C(O3)C(=O)OCC

DOS

IR

Vibrations