Geometry & MOs

Info

ID:	61187
PubChem CID:	26706841
Reduced:	ClSO2N4C21H21 (1)
Stoich.:	ABC2D4E21F21 (1)
Weight, g/mol:	495.03646
ΔH_f, kcal/mol:	26.87
Dipole, Da:	5.55
IP(EA), eV:	-8.88(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-benzyltriazol-4-yl)-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

Drug info:

PubChemData

Smile

C=CCN(C1=NC2=C(S1)CCCC2)C(=O)CCC3=NC(=NO3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations