Geometry & MOs

Info

ID:	269295
PubChem CID:	103616831
Reduced:	NO2C18H27 (1)
Stoich.:	AB2C18D27 (1)
Weight, g/mol:	259.168462
ΔH_f, kcal/mol:	-88.53
Dipole, Da:	5.67
IP(EA), eV:	-8.6(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-butan-2-ylphenoxy)methyl]-4,5-dimethyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CC(=O)CCC1=CC=C(C=C1)OCCC2CCCCN2C

DOS

IR

Vibrations