Geometry & MOs

Info

ID:	157885
PubChem CID:	56458795
Reduced:	BrON5C16H18 (1)
Stoich.:	ABC5D16E18 (1)
Weight, g/mol:	311.17461
ΔH_f, kcal/mol:	47.02
Dipole, Da:	5.13
IP(EA), eV:	-8.27(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-methylphenyl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CCN(CC1)C2=NNC(=N2)NC(=O)/C=C/C3=CC=CC=C3Br

DOS

IR

Vibrations