1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid

C14H14FN3O3 — CID 59604222

IUPAC1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccccc2F)c1C1CCOCC1
InChIInChI=1S/C14H14FN3O3/c15-10-3-1-2-4-11(10)18-13(9-5-7-21-8-6-9)12(14(19)20)16-17-18/h1-4,9H,5-8H2,(H,19,20)
InChIKeyCXSRKNCEFNCMDB-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.00
Rot. Bonds3

About 1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid

1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid (PubChem CID 59604222) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid
PubChem CID59604222
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccccc2F)c1C1CCOCC1
InChIInChI=1S/C14H14FN3O3/c15-10-3-1-2-4-11(10)18-13(9-5-7-21-8-6-9)12(14(19)20)16-17-18/h1-4,9H,5-8H2,(H,19,20)
InChIKeyCXSRKNCEFNCMDB-UHFFFAOYSA-N
XLogP2.00
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid (CID 59604222) is 1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccccc2F)c1C1CCOCC1.
What is the InChIKey of 1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid?
The InChIKey is CXSRKNCEFNCMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c15-10-3-1-2-4-11(10)18-13(9-5-7-21-8-6-9)12(14(19)20)16-17-18/h1-4,9H,5-8H2,(H,19,20).
What are the key properties of 1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid?
1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 59604222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).