(2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid

C14H13F4N3O4 — CID 10546638

IUPAC(2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O
InChIInChI=1S/C14H13F4N3O4/c1-8(11(22)23)21-13(24)20(7-19-21)9-2-4-10(5-3-9)25-6-14(17,18)12(15)16/h2-5,7-8,12H,6H2,1H3,(H,22,23)/t8-/m1/s1
InChIKeyYULJQTYKNZAJMK-MRVPVSSYSA-N
MW363.27 g/mol
LogP1.96
Rot. Bonds7

About (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid

(2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid (PubChem CID 10546638) has the molecular formula C14H13F4N3O4 and a molecular weight of 363.27 g/mol. Its IUPAC name is (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid
PubChem CID10546638
Molecular FormulaC14H13F4N3O4
Molecular Weight363.27 g/mol
Exact Mass363.08
IUPAC Name(2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O
InChIInChI=1S/C14H13F4N3O4/c1-8(11(22)23)21-13(24)20(7-19-21)9-2-4-10(5-3-9)25-6-14(17,18)12(15)16/h2-5,7-8,12H,6H2,1H3,(H,22,23)/t8-/m1/s1
InChIKeyYULJQTYKNZAJMK-MRVPVSSYSA-N
XLogP1.96
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid (CID 10546638) is (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid is C[C@H](C(=O)O)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O.
What is the InChIKey of (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid?
The InChIKey is YULJQTYKNZAJMK-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H13F4N3O4/c1-8(11(22)23)21-13(24)20(7-19-21)9-2-4-10(5-3-9)25-6-14(17,18)12(15)16/h2-5,7-8,12H,6H2,1H3,(H,22,23)/t8-/m1/s1.
What are the key properties of (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid?
(2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid has a molecular weight of 363.27 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoic acid is sourced from PubChem (CID 10546638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).