methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate

C14H10FN5O2 — CID 154848586

IUPACmethyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-n2cc(-c3cccnc3F)nn2)c1
InChIInChI=1S/C14H10FN5O2/c1-22-14(21)9-5-10(7-16-6-9)20-8-12(18-19-20)11-3-2-4-17-13(11)15/h2-8H,1H3
InChIKeySRIUUUQYDIDWLF-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.65
Rot. Bonds3

About methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate

methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate (PubChem CID 154848586) has the molecular formula C14H10FN5O2 and a molecular weight of 299.27 g/mol. Its IUPAC name is methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate
PubChem CID154848586
Molecular FormulaC14H10FN5O2
Molecular Weight299.27 g/mol
Exact Mass299.08
IUPAC Namemethyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-n2cc(-c3cccnc3F)nn2)c1
InChIInChI=1S/C14H10FN5O2/c1-22-14(21)9-5-10(7-16-6-9)20-8-12(18-19-20)11-3-2-4-17-13(11)15/h2-8H,1H3
InChIKeySRIUUUQYDIDWLF-UHFFFAOYSA-N
XLogP1.65
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate (CID 154848586) is methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate is COC(=O)c1cncc(-n2cc(-c3cccnc3F)nn2)c1.
What is the InChIKey of methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate?
The InChIKey is SRIUUUQYDIDWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5O2/c1-22-14(21)9-5-10(7-16-6-9)20-8-12(18-19-20)11-3-2-4-17-13(11)15/h2-8H,1H3.
What are the key properties of methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate?
methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate has a molecular weight of 299.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2-fluoro-3-pyridinyl)triazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 154848586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).