Geometry & MOs

Info

ID:	252708
PubChem CID:	103113465
Reduced:	N2O3C16H20 (1)
Stoich.:	A2B3C16D20 (1)
Weight, g/mol:	355.03317
ΔH_f, kcal/mol:	-44.11
Dipole, Da:	4.56
IP(EA), eV:	-9.34(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[(2-bromo-4-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])CN2C3CCCC2CC(=O)C3

DOS

IR

Vibrations