Geometry & MOs

Info

ID:	251718
PubChem CID:	103106261
Reduced:	BrO2N4C14H17 (1)
Stoich.:	AB2C4D14E17 (1)
Weight, g/mol:	295.225977
ΔH_f, kcal/mol:	-10.94
Dipole, Da:	2.63
IP(EA), eV:	-10.28(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-tert-butyl-1-heptyltriazole-4-carboxylate

Drug info:

PubChemData

Smile

CCCC1=C(N=NN1CC2=CC(=CN=C2)Br)C(=O)OCC

DOS

IR

Vibrations