2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid

C10H9FN4O3 — CID 167058545

IUPAC2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid
SMILESCn1nc(OCC(=O)O)nc1-c1ccnc(F)c1
InChIInChI=1S/C10H9FN4O3/c1-15-9(6-2-3-12-7(11)4-6)13-10(14-15)18-5-8(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyMTJZGIZWONLULH-UHFFFAOYSA-N
MW252.21 g/mol
LogP0.48
Rot. Bonds4

About 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid

2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid (PubChem CID 167058545) has the molecular formula C10H9FN4O3 and a molecular weight of 252.21 g/mol. Its IUPAC name is 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid
PubChem CID167058545
Molecular FormulaC10H9FN4O3
Molecular Weight252.21 g/mol
Exact Mass252.07
IUPAC Name2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid
SMILESCn1nc(OCC(=O)O)nc1-c1ccnc(F)c1
InChIInChI=1S/C10H9FN4O3/c1-15-9(6-2-3-12-7(11)4-6)13-10(14-15)18-5-8(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyMTJZGIZWONLULH-UHFFFAOYSA-N
XLogP0.48
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid (CID 167058545) is 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid is Cn1nc(OCC(=O)O)nc1-c1ccnc(F)c1.
What is the InChIKey of 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid?
The InChIKey is MTJZGIZWONLULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O3/c1-15-9(6-2-3-12-7(11)4-6)13-10(14-15)18-5-8(16)17/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid?
2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid has a molecular weight of 252.21 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid is sourced from PubChem (CID 167058545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).