2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid

C14H11FN4O2 — CID 107461284

IUPAC2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccc(F)c3cccnc23)nn1
InChIInChI=1S/C14H11FN4O2/c15-12-4-3-9(14-11(12)2-1-5-16-14)7-19-8-10(17-18-19)6-13(20)21/h1-5,8H,6-7H2,(H,20,21)
InChIKeyOAKJZYJPAGNKDF-UHFFFAOYSA-N
MW286.27 g/mol
LogP1.64
Rot. Bonds4

About 2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid

2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid (PubChem CID 107461284) has the molecular formula C14H11FN4O2 and a molecular weight of 286.27 g/mol. Its IUPAC name is 2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid
PubChem CID107461284
Molecular FormulaC14H11FN4O2
Molecular Weight286.27 g/mol
Exact Mass286.09
IUPAC Name2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccc(F)c3cccnc23)nn1
InChIInChI=1S/C14H11FN4O2/c15-12-4-3-9(14-11(12)2-1-5-16-14)7-19-8-10(17-18-19)6-13(20)21/h1-5,8H,6-7H2,(H,20,21)
InChIKeyOAKJZYJPAGNKDF-UHFFFAOYSA-N
XLogP1.64
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid (CID 107461284) is 2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid is O=C(O)Cc1cn(Cc2ccc(F)c3cccnc23)nn1.
What is the InChIKey of 2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid?
The InChIKey is OAKJZYJPAGNKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2/c15-12-4-3-9(14-11(12)2-1-5-16-14)7-19-8-10(17-18-19)6-13(20)21/h1-5,8H,6-7H2,(H,20,21).
What are the key properties of 2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid?
2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid has a molecular weight of 286.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).