Geometry & MOs

Info

ID:	73722
PubChem CID:	48420090
Reduced:	BrO3N4C14H15 (1)
Stoich.:	AB3C4D14E15 (1)
Weight, g/mol:	337.153875
ΔH_f, kcal/mol:	-52.23
Dipole, Da:	4.79
IP(EA), eV:	-10.14(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,2,4-triazol-1-yl)ethyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC(C(=O)OCCN1C=NC=N1)NC(=O)C2=CC=C(C=C2)Br

DOS

IR

Vibrations