methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate

C14H10FN3O3 — CID 136501882

IUPACmethyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn3cc(F)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C14H10FN3O3/c1-21-14(20)9-4-2-8(3-5-9)12-16-13(19)11-6-10(15)7-18(11)17-12/h2-7H,1H3,(H,16,17,19)
InChIKeyAGWUDCDSKQWTHI-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.62
Rot. Bonds2

About methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate

methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate (PubChem CID 136501882) has the molecular formula C14H10FN3O3 and a molecular weight of 287.25 g/mol. Its IUPAC name is methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
PubChem CID136501882
Molecular FormulaC14H10FN3O3
Molecular Weight287.25 g/mol
Exact Mass287.07
IUPAC Namemethyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn3cc(F)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C14H10FN3O3/c1-21-14(20)9-4-2-8(3-5-9)12-16-13(19)11-6-10(15)7-18(11)17-12/h2-7H,1H3,(H,16,17,19)
InChIKeyAGWUDCDSKQWTHI-UHFFFAOYSA-N
XLogP1.62
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The IUPAC name of methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate (CID 136501882) is methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The canonical SMILES for methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate is COC(=O)c1ccc(-c2nn3cc(F)cc3c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The InChIKey is AGWUDCDSKQWTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3/c1-21-14(20)9-4-2-8(3-5-9)12-16-13(19)11-6-10(15)7-18(11)17-12/h2-7H,1H3,(H,16,17,19).
What are the key properties of methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate has a molecular weight of 287.25 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate is sourced from PubChem (CID 136501882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).