[2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate

C9H9FN3O4P — CID 118325903

IUPAC[2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1ccccc1C(F)c1cn[nH]n1
InChIInChI=1S/C9H9FN3O4P/c10-9(7-5-11-13-12-7)6-3-1-2-4-8(6)17-18(14,15)16/h1-5,9H,(H,11,12,13)(H2,14,15,16)
InChIKeyMZADPHQJDFMCBP-UHFFFAOYSA-N
MW273.16 g/mol
LogP1.34
Rot. Bonds4

About [2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate

[2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate (PubChem CID 118325903) has the molecular formula C9H9FN3O4P and a molecular weight of 273.16 g/mol. Its IUPAC name is [2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate
PubChem CID118325903
Molecular FormulaC9H9FN3O4P
Molecular Weight273.16 g/mol
Exact Mass273.03
IUPAC Name[2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1ccccc1C(F)c1cn[nH]n1
InChIInChI=1S/C9H9FN3O4P/c10-9(7-5-11-13-12-7)6-3-1-2-4-8(6)17-18(14,15)16/h1-5,9H,(H,11,12,13)(H2,14,15,16)
InChIKeyMZADPHQJDFMCBP-UHFFFAOYSA-N
XLogP1.34
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate (CID 118325903) is [2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate is O=P(O)(O)Oc1ccccc1C(F)c1cn[nH]n1.
What is the InChIKey of [2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate?
The InChIKey is MZADPHQJDFMCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN3O4P/c10-9(7-5-11-13-12-7)6-3-1-2-4-8(6)17-18(14,15)16/h1-5,9H,(H,11,12,13)(H2,14,15,16).
What are the key properties of [2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate?
[2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate has a molecular weight of 273.16 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[fluoro(2H-triazol-4-yl)methyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 118325903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).