[4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid

C12H11F2N4O4P — CID 138469939

IUPAC[4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid
SMILESO=C1N(Cc2cn(CP(=O)(O)O)nn2)c2ccccc2C1(F)F
InChIInChI=1S/C12H11F2N4O4P/c13-12(14)9-3-1-2-4-10(9)18(11(12)19)6-8-5-17(16-15-8)7-23(20,21)22/h1-5H,6-7H2,(H2,20,21,22)
InChIKeyNLUXMUDJPONGKJ-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.05
Rot. Bonds4

About [4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid

[4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid (PubChem CID 138469939) has the molecular formula C12H11F2N4O4P and a molecular weight of 344.21 g/mol. Its IUPAC name is [4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid
PubChem CID138469939
Molecular FormulaC12H11F2N4O4P
Molecular Weight344.21 g/mol
Exact Mass344.05
IUPAC Name[4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid
SMILESO=C1N(Cc2cn(CP(=O)(O)O)nn2)c2ccccc2C1(F)F
InChIInChI=1S/C12H11F2N4O4P/c13-12(14)9-3-1-2-4-10(9)18(11(12)19)6-8-5-17(16-15-8)7-23(20,21)22/h1-5H,6-7H2,(H2,20,21,22)
InChIKeyNLUXMUDJPONGKJ-UHFFFAOYSA-N
XLogP1.05
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid?
The IUPAC name of [4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid (CID 138469939) is [4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid.
What is the SMILES notation for [4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid?
The canonical SMILES for [4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid is O=C1N(Cc2cn(CP(=O)(O)O)nn2)c2ccccc2C1(F)F.
What is the InChIKey of [4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid?
The InChIKey is NLUXMUDJPONGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N4O4P/c13-12(14)9-3-1-2-4-10(9)18(11(12)19)6-8-5-17(16-15-8)7-23(20,21)22/h1-5H,6-7H2,(H2,20,21,22).
What are the key properties of [4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid?
[4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid has a molecular weight of 344.21 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,3-difluoro-2-oxoindol-1-yl)methyl]triazol-1-yl]methylphosphonic acid is sourced from PubChem (CID 138469939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).