ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate

C11H11FN4O2 — CID 104643070

IUPACethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cn2)n(C)n1
InChIInChI=1S/C11H11FN4O2/c1-3-18-11(17)9-14-10(16(2)15-9)8-5-4-7(12)6-13-8/h4-6H,3H2,1-2H3
InChIKeyJCUSPKQFLAGWQL-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.19
Rot. Bonds3

About ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 104643070) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID104643070
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Nameethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cn2)n(C)n1
InChIInChI=1S/C11H11FN4O2/c1-3-18-11(17)9-14-10(16(2)15-9)8-5-4-7(12)6-13-8/h4-6H,3H2,1-2H3
InChIKeyJCUSPKQFLAGWQL-UHFFFAOYSA-N
XLogP1.19
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 104643070) is ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2ccc(F)cn2)n(C)n1.
What is the InChIKey of ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is JCUSPKQFLAGWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-3-18-11(17)9-14-10(16(2)15-9)8-5-4-7(12)6-13-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 250.23 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 104643070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).