1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid

C7H4FN5O2 — CID 130572787

IUPAC1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2ncc(F)cn2)n1
InChIInChI=1S/C7H4FN5O2/c8-4-1-9-7(10-2-4)13-3-11-5(12-13)6(14)15/h1-3H,(H,14,15)
InChIKeyNGKWGCWFXCBZBU-UHFFFAOYSA-N
MW209.14 g/mol
LogP-0.11
Rot. Bonds2

About 1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid

1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 130572787) has the molecular formula C7H4FN5O2 and a molecular weight of 209.14 g/mol. Its IUPAC name is 1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid
PubChem CID130572787
Molecular FormulaC7H4FN5O2
Molecular Weight209.14 g/mol
Exact Mass209.03
IUPAC Name1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2ncc(F)cn2)n1
InChIInChI=1S/C7H4FN5O2/c8-4-1-9-7(10-2-4)13-3-11-5(12-13)6(14)15/h1-3H,(H,14,15)
InChIKeyNGKWGCWFXCBZBU-UHFFFAOYSA-N
XLogP-0.11
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.14
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid (CID 130572787) is 1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(-c2ncc(F)cn2)n1.
What is the InChIKey of 1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is NGKWGCWFXCBZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FN5O2/c8-4-1-9-7(10-2-4)13-3-11-5(12-13)6(14)15/h1-3H,(H,14,15).
What are the key properties of 1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid?
1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 209.14 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoropyrimidin-2-yl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 130572787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).