Geometry & MOs

Info

ID:	120999
PubChem CID:	50752941
Reduced:	ClO3N5H20C22 (1)
Stoich.:	AB3C5D20E22 (1)
Weight, g/mol:	447.146203
ΔH_f, kcal/mol:	-10.07
Dipole, Da:	6.56
IP(EA), eV:	-8.91(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chlorophenyl)-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(N=C2N=C(NN2C1=O)N(CC3=CC=C(C=C3)Cl)C(=O)C4=CC=C(C=C4)OC)C

DOS

IR

Vibrations