3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid

C11H12F2N3O3P — CID 167941720

IUPAC3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid
SMILESO=P(O)(O)CCCn1cc(-c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C11H12F2N3O3P/c12-9-3-2-8(6-10(9)13)11-7-16(15-14-11)4-1-5-20(17,18)19/h2-3,6-7H,1,4-5H2,(H2,17,18,19)
InChIKeyFFBXINAOOZISNU-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.79
Rot. Bonds5

About 3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid

3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid (PubChem CID 167941720) has the molecular formula C11H12F2N3O3P and a molecular weight of 303.20 g/mol. Its IUPAC name is 3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid.

Molecular Properties

Compound Name3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid
PubChem CID167941720
Molecular FormulaC11H12F2N3O3P
Molecular Weight303.20 g/mol
Exact Mass303.06
IUPAC Name3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid
SMILESO=P(O)(O)CCCn1cc(-c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C11H12F2N3O3P/c12-9-3-2-8(6-10(9)13)11-7-16(15-14-11)4-1-5-20(17,18)19/h2-3,6-7H,1,4-5H2,(H2,17,18,19)
InChIKeyFFBXINAOOZISNU-UHFFFAOYSA-N
XLogP1.79
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.79
H-Bond Donors ≤ 52
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 3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid?
The IUPAC name of 3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid (CID 167941720) is 3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid.
What is the SMILES notation for 3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid?
The canonical SMILES for 3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid is O=P(O)(O)CCCn1cc(-c2ccc(F)c(F)c2)nn1.
What is the InChIKey of 3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid?
The InChIKey is FFBXINAOOZISNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N3O3P/c12-9-3-2-8(6-10(9)13)11-7-16(15-14-11)4-1-5-20(17,18)19/h2-3,6-7H,1,4-5H2,(H2,17,18,19).
What are the key properties of 3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid?
3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid has a molecular weight of 303.20 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-difluorophenyl)triazol-1-yl]propylphosphonic acid is sourced from PubChem (CID 167941720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).