Geometry & MOs

Info

ID:	257389
PubChem CID:	103145713
Reduced:	O3N4C13H16 (1)
Stoich.:	A3B4C13D16 (1)
Weight, g/mol:	324.02219
ΔH_f, kcal/mol:	7.46
Dipole, Da:	5.39
IP(EA), eV:	-9.95(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1-bromoethyl)-1-(2,5-dimethyl-4-nitrophenyl)triazole

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1[N+](=O)[O-])C)N2C=C(N=N2)CCCO

DOS

IR

Vibrations