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

C5H9FN3O3P — CID 54210776

IUPAC[3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
SMILESO=P(O)(O)CCC(F)c1ncn[nH]1
InChIInChI=1S/C5H9FN3O3P/c6-4(1-2-13(10,11)12)5-7-3-8-9-5/h3-4H,1-2H2,(H,7,8,9)(H2,10,11,12)
InChIKeyPVUBKZSBWYEXLH-UHFFFAOYSA-N
MW209.12 g/mol
LogP0.38
Rot. Bonds4

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

[3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid (PubChem CID 54210776) has the molecular formula C5H9FN3O3P and a molecular weight of 209.12 g/mol. Its IUPAC name is [3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid.

Molecular Properties

Compound Name[3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
PubChem CID54210776
Molecular FormulaC5H9FN3O3P
Molecular Weight209.12 g/mol
Exact Mass209.04
IUPAC Name[3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
SMILESO=P(O)(O)CCC(F)c1ncn[nH]1
InChIInChI=1S/C5H9FN3O3P/c6-4(1-2-13(10,11)12)5-7-3-8-9-5/h3-4H,1-2H2,(H,7,8,9)(H2,10,11,12)
InChIKeyPVUBKZSBWYEXLH-UHFFFAOYSA-N
XLogP0.38
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
The IUPAC name of [3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid (CID 54210776) is [3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid.
What is the SMILES notation for [3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
The canonical SMILES for [3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid is O=P(O)(O)CCC(F)c1ncn[nH]1.
What is the InChIKey of [3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
The InChIKey is PVUBKZSBWYEXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FN3O3P/c6-4(1-2-13(10,11)12)5-7-3-8-9-5/h3-4H,1-2H2,(H,7,8,9)(H2,10,11,12).
What are the key properties of [3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
[3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid has a molecular weight of 209.12 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid is sourced from PubChem (CID 54210776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).