Geometry & MOs

Info

ID:	120997
PubChem CID:	50752939
Reduced:	O3N5C25H27 (1)
Stoich.:	A3B5C25D27 (1)
Weight, g/mol:	441.07593
ΔH_f, kcal/mol:	-32.83
Dipole, Da:	2.33
IP(EA), eV:	-8.81(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC(=O)CN2C(=C(C(N3C2=NC=N3)C4=CC=CC=C4)C(=O)OCC)C

DOS

IR

Vibrations