Geometry & MOs

Info

ID:	268411
PubChem CID:	103599286
Reduced:	SO2N3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	411.172896
ΔH_f, kcal/mol:	23.64
Dipole, Da:	5.79
IP(EA), eV:	-9.17(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-propoxyquinolin-3-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CC(C)C1=NOC(=N1)CCNC(=O)C=CC2=CC=C(S2)C3=CC=CC=C3

DOS

IR

Vibrations