5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine

C12H6ClFN4O3 — CID 21081699

IUPAC5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine
SMILESO=[N+]([O-])c1ccc(Oc2ncnn3ccc(Cl)c23)c(F)c1
InChIInChI=1S/C12H6ClFN4O3/c13-8-3-4-17-11(8)12(15-6-16-17)21-10-2-1-7(18(19)20)5-9(10)14/h1-6H
InChIKeyUYBCJKDCDMZTGT-UHFFFAOYSA-N
MW308.66 g/mol
LogP3.22
Rot. Bonds3

About 5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine

5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 21081699) has the molecular formula C12H6ClFN4O3 and a molecular weight of 308.66 g/mol. Its IUPAC name is 5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID21081699
Molecular FormulaC12H6ClFN4O3
Molecular Weight308.66 g/mol
Exact Mass308.01
IUPAC Name5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine
SMILESO=[N+]([O-])c1ccc(Oc2ncnn3ccc(Cl)c23)c(F)c1
InChIInChI=1S/C12H6ClFN4O3/c13-8-3-4-17-11(8)12(15-6-16-17)21-10-2-1-7(18(19)20)5-9(10)14/h1-6H
InChIKeyUYBCJKDCDMZTGT-UHFFFAOYSA-N
XLogP3.22
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.66
LogP ≤ 53.22
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-(2-fluoro-4-nitrophenoxy)-6-methoxy-5-methylpyrrolo[2,1-f][1,2,4]triazine
CID 21081653
4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol
CID 21081646
3-chloro-4-(2-fluoro-4-nitrophenoxy)-1,2,5-thiadiazole
CID 54915723
4-chloro-6-(2-fluoro-4-nitrophenoxy)-2,5-dimethylpyrimidine
CID 63734189
4-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine
CID 143321178
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680
3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde
CID 47453575
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine
CID 80878989
1-chloro-2-(chloromethyl)-3-(2-fluoro-4-nitrophenoxy)benzene
CID 63566971
4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazolo[3,4-b]pyridine
CID 68515325

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine (CID 21081699) is 5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine is O=[N+]([O-])c1ccc(Oc2ncnn3ccc(Cl)c23)c(F)c1.
What is the InChIKey of 5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is UYBCJKDCDMZTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN4O3/c13-8-3-4-17-11(8)12(15-6-16-17)21-10-2-1-7(18(19)20)5-9(10)14/h1-6H.
What are the key properties of 5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine?
5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 308.66 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 21081699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).