[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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Related Compounds

methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate
CID 44541182
3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 163355100
1,3,3-trifluoroindol-2-one
CID 154502193
2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile
CID 44543359
3-hydroxy-3-phenyl-1-(2H-triazol-4-ylmethyl)indol-2-one
CID 155092280
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
6-[(3,3-dimethyl-2-oxoindol-1-yl)methyl]pyridine-2-carboxylic acid
CID 178053194
(3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23874587
4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid
CID 155165050
2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide
CID 171350952
3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 163355134

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).