[1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid

C5H7FN3O3P — CID 54262964

IUPAC[1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid
SMILESO=P(O)(O)C(F)C=Cc1ncn[nH]1
InChIInChI=1S/C5H7FN3O3P/c6-4(13(10,11)12)1-2-5-7-3-8-9-5/h1-4H,(H,7,8,9)(H2,10,11,12)
InChIKeyREUGIXGWRRFGON-UHFFFAOYSA-N
MW207.10 g/mol
LogP0.29
Rot. Bonds3

About [1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid

[1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid (PubChem CID 54262964) has the molecular formula C5H7FN3O3P and a molecular weight of 207.10 g/mol. Its IUPAC name is [1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid
PubChem CID54262964
Molecular FormulaC5H7FN3O3P
Molecular Weight207.10 g/mol
Exact Mass207.02
IUPAC Name[1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid
SMILESO=P(O)(O)C(F)C=Cc1ncn[nH]1
InChIInChI=1S/C5H7FN3O3P/c6-4(13(10,11)12)1-2-5-7-3-8-9-5/h1-4H,(H,7,8,9)(H2,10,11,12)
InChIKeyREUGIXGWRRFGON-UHFFFAOYSA-N
XLogP0.29
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 53694325
[3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 54210776
[(E)-1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid
CID 67571182
5-[(E)-3-fluoroprop-1-enyl]-1H-1,2,4-triazole
CID 88290905
5-(3-fluoroprop-1-enyl)-1H-1,2,4-triazole
CID 67571187
3-(1H-1,2,4-triazol-5-yl)prop-2-enylphosphonic acid
CID 53680633
dihydroxy(oxo)phosphanium;5-(3-fluoroprop-1-enyl)-1H-1,2,4-triazole
CID 67571186
[(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid
CID 67571818
dihydroxy(oxo)phosphanium;5-prop-1-enyl-1H-1,2,4-triazole
CID 67571820
dihydroxy(oxo)phosphanium;5-[(E)-prop-1-enyl]-1H-1,2,4-triazole
CID 88291230
[hydroxy-methylidene-[(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]-lambda5-phosphanyl]formonitrile
CID 141802718

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid?
The IUPAC name of [1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid (CID 54262964) is [1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid.
What is the SMILES notation for [1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid?
The canonical SMILES for [1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid is O=P(O)(O)C(F)C=Cc1ncn[nH]1.
What is the InChIKey of [1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid?
The InChIKey is REUGIXGWRRFGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FN3O3P/c6-4(13(10,11)12)1-2-5-7-3-8-9-5/h1-4H,(H,7,8,9)(H2,10,11,12).
What are the key properties of [1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid?
[1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid has a molecular weight of 207.10 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]phosphonic acid is sourced from PubChem (CID 54262964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).