Geometry & MOs

Info

ID:	121005
PubChem CID:	50753071
Reduced:	ClO2N5H24C25 (1)
Stoich.:	AB2C5D24E25 (1)
Weight, g/mol:	457.21139
ΔH_f, kcal/mol:	21.34
Dipole, Da:	3.77
IP(EA), eV:	-8.83(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-ethoxyphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)CCC2=C(N(C3=NC(=NN3C2=O)C4=CC=CC=C4)CC=C)C)Cl

DOS

IR

Vibrations