ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate

C18H33N3O5S — CID 122187949

IUPACethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCCCCCCCCCOS(C)(=O)=O)nn1
InChIInChI=1S/C18H33N3O5S/c1-3-25-18(22)17-16-21(20-19-17)14-12-10-8-6-4-5-7-9-11-13-15-26-27(2,23)24/h16H,3-15H2,1-2H3
InChIKeyHLZPMAMQWZREKV-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.33
Rot. Bonds16

About ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate

ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate (PubChem CID 122187949) has the molecular formula C18H33N3O5S and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate
PubChem CID122187949
Molecular FormulaC18H33N3O5S
Molecular Weight403.55 g/mol
Exact Mass403.21
IUPAC Nameethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCCCCCCCCCOS(C)(=O)=O)nn1
InChIInChI=1S/C18H33N3O5S/c1-3-25-18(22)17-16-21(20-19-17)14-12-10-8-6-4-5-7-9-11-13-15-26-27(2,23)24/h16H,3-15H2,1-2H3
InChIKeyHLZPMAMQWZREKV-UHFFFAOYSA-N
XLogP3.33
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate (CID 122187949) is ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate is CCOC(=O)c1cn(CCCCCCCCCCCCOS(C)(=O)=O)nn1.
What is the InChIKey of ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate?
The InChIKey is HLZPMAMQWZREKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O5S/c1-3-25-18(22)17-16-21(20-19-17)14-12-10-8-6-4-5-7-9-11-13-15-26-27(2,23)24/h16H,3-15H2,1-2H3.
What are the key properties of ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate?
ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 3.33, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate is sourced from PubChem (CID 122187949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).