Geometry & MOs

Info

ID:	342006
PubChem CID:	127264699
Reduced:	ON2H12C17 (1)
Stoich.:	AB2C12D17 (1)
Weight, g/mol:	492.128983
ΔH_f, kcal/mol:	76.74
Dipole, Da:	3.63
IP(EA), eV:	-8.66(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2E)-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-3H-1,3-thiazol-2-ylidene)-3-oxobutanoate

Drug info:

PubChemData

Smile

C1C(=CC2=CC=CC=C2O1)C=CC3=NC=C(C=C3)C#N

DOS

IR

Vibrations