ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate

C12H21N3O5S — CID 122187953

IUPACethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCCCOS(C)(=O)=O)nn1
InChIInChI=1S/C12H21N3O5S/c1-3-19-12(16)11-10-15(14-13-11)8-6-4-5-7-9-20-21(2,17)18/h10H,3-9H2,1-2H3
InChIKeyBTCBPRVUERNHEL-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.99
Rot. Bonds10

About ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate

ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate (PubChem CID 122187953) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate
PubChem CID122187953
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Nameethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCCCOS(C)(=O)=O)nn1
InChIInChI=1S/C12H21N3O5S/c1-3-19-12(16)11-10-15(14-13-11)8-6-4-5-7-9-20-21(2,17)18/h10H,3-9H2,1-2H3
InChIKeyBTCBPRVUERNHEL-UHFFFAOYSA-N
XLogP0.99
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate
CID 122187944
Ethyl 1-(12-iodododecyl)triazole-4-carboxylate
CID 122187955
Methyl 1-octyl-1H-1,2,3-triazole-4-carboxylate
CID 12179815
Methyl 1-decyltriazole-4-carboxylate
CID 102261652
Ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate
CID 122187949
Ethyl 1-(9-iodononyl)triazole-4-carboxylate
CID 122187954
Methyl 1-tridecyltriazole-4-carboxylate
CID 129909390
methyl 1-(2-ethoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylate
CID 12160910
Methyl 1-nonyltriazole-4-carboxylate
CID 113776392
Ethyl 1-Ethyl-1H-1,2,3-triazole-4-carboxylate
CID 90455698
Methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate
CID 101345848
Methyl 1-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate
CID 386526

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate (CID 122187953) is ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate is CCOC(=O)c1cn(CCCCCCOS(C)(=O)=O)nn1.
What is the InChIKey of ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate?
The InChIKey is BTCBPRVUERNHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-3-19-12(16)11-10-15(14-13-11)8-6-4-5-7-9-20-21(2,17)18/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate?
ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 0.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate is sourced from PubChem (CID 122187953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).