Geometry & MOs

Info

ID:	251672
PubChem CID:	103105833
Reduced:	BrO2N5C13H18 (1)
Stoich.:	AB2C5D13E18 (1)
Weight, g/mol:	293.11757
ΔH_f, kcal/mol:	-9.36
Dipole, Da:	2.92
IP(EA), eV:	-9.58(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCC1=C(N=NN1CC2=C(C(=NN2CC)C)Br)C(=O)OC

DOS

IR

Vibrations