4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole

C10H9FN4O3 — CID 103866197

IUPAC4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole
SMILESCn1cc(COc2cc(F)ccc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H9FN4O3/c1-14-5-8(12-13-14)6-18-10-4-7(11)2-3-9(10)15(16)17/h2-5H,6H2,1H3
InChIKeyAEFKKKPFACCNTH-UHFFFAOYSA-N
MW252.21 g/mol
LogP1.44
Rot. Bonds4

About 4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole

4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole (PubChem CID 103866197) has the molecular formula C10H9FN4O3 and a molecular weight of 252.21 g/mol. Its IUPAC name is 4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole
PubChem CID103866197
Molecular FormulaC10H9FN4O3
Molecular Weight252.21 g/mol
Exact Mass252.07
IUPAC Name4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole
SMILESCn1cc(COc2cc(F)ccc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H9FN4O3/c1-14-5-8(12-13-14)6-18-10-4-7(11)2-3-9(10)15(16)17/h2-5H,6H2,1H3
InChIKeyAEFKKKPFACCNTH-UHFFFAOYSA-N
XLogP1.44
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5-fluoro-2-methylphenoxy)methyl]-1-methyltriazole
CID 102975429
3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 107051631
1-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043841
4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline
CID 55113981
4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole
CID 107051722
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole
CID 107044072
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112722525
1-[3-(5-fluoro-2-nitrophenoxy)propyl]imidazole
CID 112728227
N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 107695847

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole?
The IUPAC name of 4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole (CID 103866197) is 4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole.
What is the SMILES notation for 4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole?
The canonical SMILES for 4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole is Cn1cc(COc2cc(F)ccc2[N+](=O)[O-])nn1.
What is the InChIKey of 4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole?
The InChIKey is AEFKKKPFACCNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O3/c1-14-5-8(12-13-14)6-18-10-4-7(11)2-3-9(10)15(16)17/h2-5H,6H2,1H3.
What are the key properties of 4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole?
4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole has a molecular weight of 252.21 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole is sourced from PubChem (CID 103866197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).