Geometry & MOs

Info

ID:	252596
PubChem CID:	103112543
Reduced:	NO2C4H7 (3)
Stoich.:	AB2C4D7 (3)
Weight, g/mol:	291.138305
ΔH_f, kcal/mol:	-280.28
Dipole, Da:	7.23
IP(EA), eV:	-9.78(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 1-[(2-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate

Drug info:

PubChemData

Smile

CCN(C)C(=O)C(C)NC(=O)N[C@@H](CC(=O)OC)C(=O)O

DOS

IR

Vibrations