Geometry & MOs

Info

ID:	121004
PubChem CID:	50753070
Reduced:	O2N5C22H27 (1)
Stoich.:	A2B5C22D27 (1)
Weight, g/mol:	461.161853
ΔH_f, kcal/mol:	-5.77
Dipole, Da:	4.5
IP(EA), eV:	-9.0(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-methylphenyl)-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

CCCCNC(=O)CCC1=C(N(C2=NC(=NN2C1=O)C3=CC=CC=C3)CC=C)C

DOS

IR

Vibrations