Geometry & MOs

Info

ID:	136460
PubChem CID:	52045858
Reduced:	BrO2N3H16C19 (1)
Stoich.:	AB2C3D16E19 (1)
Weight, g/mol:	245.116427
ΔH_f, kcal/mol:	44.88
Dipole, Da:	6.4
IP(EA), eV:	-9.56(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

C=CC1=CC=C(C=C1)CN2C=C(N=N2)C(=O)OCC3=CC(=CC=C3)Br

DOS

IR

Vibrations