2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid

C14H14FN3O3 — CID 105363223

IUPAC2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid
SMILESCCc1nnc(Oc2ccc(F)cc2C(=O)O)nc1CC
InChIInChI=1S/C14H14FN3O3/c1-3-10-11(4-2)17-18-14(16-10)21-12-6-5-8(15)7-9(12)13(19)20/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyICLIXAVKNVIBJV-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.63
Rot. Bonds5

About 2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid

2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid (PubChem CID 105363223) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid
PubChem CID105363223
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid
SMILESCCc1nnc(Oc2ccc(F)cc2C(=O)O)nc1CC
InChIInChI=1S/C14H14FN3O3/c1-3-10-11(4-2)17-18-14(16-10)21-12-6-5-8(15)7-9(12)13(19)20/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyICLIXAVKNVIBJV-UHFFFAOYSA-N
XLogP2.63
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-methylbenzoic acid
CID 105363214
4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid
CID 105363210
5-fluoro-2-(2-methoxyphenoxy)benzoic acid
CID 43313324
5-fluoro-2-nonoxybenzoic acid
CID 115297915
5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)oxy]benzoic acid
CID 115298178
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid
CID 115297984
2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid
CID 115297987
5-fluoro-2-pyridazin-3-yloxybenzoic acid
CID 115298215
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 115297819
2-but-2-ynoxy-5-fluorobenzoic acid
CID 115297884
2-(carboxymethoxy)-5-fluorobenzoic acid
CID 13013035
2-(4-acetyl-2-fluorophenoxy)-5-fluorobenzoic acid
CID 115298221

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid?
The IUPAC name of 2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid (CID 105363223) is 2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid is CCc1nnc(Oc2ccc(F)cc2C(=O)O)nc1CC.
What is the InChIKey of 2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid?
The InChIKey is ICLIXAVKNVIBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-3-10-11(4-2)17-18-14(16-10)21-12-6-5-8(15)7-9(12)13(19)20/h5-7H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid?
2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid has a molecular weight of 291.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid is sourced from PubChem (CID 105363223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).