Geometry & MOs

Info

ID:	252513
PubChem CID:	103111891
Reduced:	BrO2N3H12C15 (1)
Stoich.:	AB2C3D12E15 (1)
Weight, g/mol:	289.142641
ΔH_f, kcal/mol:	64.08
Dipole, Da:	3.61
IP(EA), eV:	-9.04(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methoxyethyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])CNC2=C(C=C(C=C2)C#N)Br

DOS

IR

Vibrations