methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate

C15H18FN3O5S — CID 141487606

IUPACmethyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC(F)COS(=O)(=O)Cc2ccccc2)nn1
InChIInChI=1S/C15H18FN3O5S/c1-23-15(20)14-9-19(18-17-14)8-7-13(16)10-24-25(21,22)11-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyUZPVMXMWBYKXJH-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.34
Rot. Bonds9

About methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate

methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate (PubChem CID 141487606) has the molecular formula C15H18FN3O5S and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate
PubChem CID141487606
Molecular FormulaC15H18FN3O5S
Molecular Weight371.39 g/mol
Exact Mass371.10
IUPAC Namemethyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC(F)COS(=O)(=O)Cc2ccccc2)nn1
InChIInChI=1S/C15H18FN3O5S/c1-23-15(20)14-9-19(18-17-14)8-7-13(16)10-24-25(21,22)11-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyUZPVMXMWBYKXJH-UHFFFAOYSA-N
XLogP1.34
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate (CID 141487606) is methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate is COC(=O)c1cn(CCC(F)COS(=O)(=O)Cc2ccccc2)nn1.
What is the InChIKey of methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate?
The InChIKey is UZPVMXMWBYKXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O5S/c1-23-15(20)14-9-19(18-17-14)8-7-13(16)10-24-25(21,22)11-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3.
What are the key properties of methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate?
methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 1.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-benzylsulfonyloxy-3-fluorobutyl)triazole-4-carboxylate is sourced from PubChem (CID 141487606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).