methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid

C11H20N3O4P — CID 161061411

IUPACmethyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid
SMILESCc1cn(CCOCCCC(=O)CP(C)(=O)O)nn1
InChIInChI=1S/C11H20N3O4P/c1-10-8-14(13-12-10)5-7-18-6-3-4-11(15)9-19(2,16)17/h8H,3-7,9H2,1-2H3,(H,16,17)
InChIKeySLHIQNBZDGTCAI-UHFFFAOYSA-N
MW289.27 g/mol
LogP0.85
Rot. Bonds9

About methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid

methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid (PubChem CID 161061411) has the molecular formula C11H20N3O4P and a molecular weight of 289.27 g/mol. Its IUPAC name is methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid.

Molecular Properties

Compound Namemethyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid
PubChem CID161061411
Molecular FormulaC11H20N3O4P
Molecular Weight289.27 g/mol
Exact Mass289.12
IUPAC Namemethyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid
SMILESCc1cn(CCOCCCC(=O)CP(C)(=O)O)nn1
InChIInChI=1S/C11H20N3O4P/c1-10-8-14(13-12-10)5-7-18-6-3-4-11(15)9-19(2,16)17/h8H,3-7,9H2,1-2H3,(H,16,17)
InChIKeySLHIQNBZDGTCAI-UHFFFAOYSA-N
XLogP0.85
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyltriazole
CID 156729649
ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole
CID 144977266
ethane;4-methyl-1-(2-propoxyethyl)triazole
CID 156729462
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171587033
ethane;2-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 176965815
N-methyl-2-[2-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 155582503
1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone
CID 164663036
4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate
CID 160521411
1-[2-[2-(3-methoxypropoxy)ethoxy]ethyl]triazole-4-carboxylic acid
CID 103176665
ethane;6-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethylamino]hexan-1-ol
CID 177359615
2-(4-methyltriazol-1-yl)ethanol
CID 66634666
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014

Frequently Asked Questions

What is the IUPAC name of methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid?
The IUPAC name of methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid (CID 161061411) is methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid.
What is the SMILES notation for methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid?
The canonical SMILES for methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid is Cc1cn(CCOCCCC(=O)CP(C)(=O)O)nn1.
What is the InChIKey of methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid?
The InChIKey is SLHIQNBZDGTCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N3O4P/c1-10-8-14(13-12-10)5-7-18-6-3-4-11(15)9-19(2,16)17/h8H,3-7,9H2,1-2H3,(H,16,17).
What are the key properties of methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid?
methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid has a molecular weight of 289.27 g/mol, XLogP of 0.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid is sourced from PubChem (CID 161061411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).