Geometry & MOs

Info

ID:	264263
PubChem CID:	103447412
Reduced:	BrON2C11H15 (1)
Stoich.:	ABC2D11E15 (1)
Weight, g/mol:	179.105862
ΔH_f, kcal/mol:	-0.19
Dipole, Da:	2.06
IP(EA), eV:	-9.61(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethyl-1-(3-methyltriazol-4-yl)but-2-en-1-one

Drug info:

PubChemData

Smile

CCC(=CC)C(=O)C1=C(C=NN1CC)Br

DOS

IR

Vibrations