4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol

C13H9FN4O4 — CID 21081646

IUPAC4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol
SMILESCc1c(O)cn2ncnc(Oc3ccc([N+](=O)[O-])cc3F)c12
InChIInChI=1S/C13H9FN4O4/c1-7-10(19)5-17-12(7)13(15-6-16-17)22-11-3-2-8(18(20)21)4-9(11)14/h2-6,19H,1H3
InChIKeyTUIZXCZAIIHRDH-UHFFFAOYSA-N
MW304.24 g/mol
LogP2.58
Rot. Bonds3

About 4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol

4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol (PubChem CID 21081646) has the molecular formula C13H9FN4O4 and a molecular weight of 304.24 g/mol. Its IUPAC name is 4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol.

Molecular Properties

Compound Name4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol
PubChem CID21081646
Molecular FormulaC13H9FN4O4
Molecular Weight304.24 g/mol
Exact Mass304.06
IUPAC Name4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol
SMILESCc1c(O)cn2ncnc(Oc3ccc([N+](=O)[O-])cc3F)c12
InChIInChI=1S/C13H9FN4O4/c1-7-10(19)5-17-12(7)13(15-6-16-17)22-11-3-2-8(18(20)21)4-9(11)14/h2-6,19H,1H3
InChIKeyTUIZXCZAIIHRDH-UHFFFAOYSA-N
XLogP2.58
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
5-chloro-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazine
CID 21081699
4-chloro-6-(2-fluoro-4-nitrophenoxy)-2,5-dimethylpyrimidine
CID 63734189
N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-nitrobenzamide
CID 11628154
4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol
CID 118753101
4-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine
CID 143321178
2-(2-fluoro-4-nitrophenoxy)phenol
CID 60869522
1-[3-fluoro-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
CID 61038214
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
3-chloro-4-(2-fluoro-4-nitrophenoxy)-1,2,5-thiadiazole
CID 54915723
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol?
The IUPAC name of 4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol (CID 21081646) is 4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol.
What is the SMILES notation for 4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol?
The canonical SMILES for 4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol is Cc1c(O)cn2ncnc(Oc3ccc([N+](=O)[O-])cc3F)c12.
What is the InChIKey of 4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol?
The InChIKey is TUIZXCZAIIHRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O4/c1-7-10(19)5-17-12(7)13(15-6-16-17)22-11-3-2-8(18(20)21)4-9(11)14/h2-6,19H,1H3.
What are the key properties of 4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol?
4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol has a molecular weight of 304.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol is sourced from PubChem (CID 21081646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).