Geometry & MOs

Info

ID:	70752
PubChem CID:	48413818
Reduced:	ClON3C14H16 (1)
Stoich.:	ABC3D14E16 (1)
Weight, g/mol:	409.132094
ΔH_f, kcal/mol:	-11.13
Dipole, Da:	0.8
IP(EA), eV:	-9.5(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C=NN1)CNC(=O)CCC2=CC=C(C=C2)Cl

DOS

IR

Vibrations