tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate

C17H22FN3O5S — CID 118627245

IUPACtert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC(F)Cn2cc(C(=O)OC(C)(C)C)nn2)cc1
InChIInChI=1S/C17H22FN3O5S/c1-12-5-7-14(8-6-12)27(23,24)25-11-13(18)9-21-10-15(19-20-21)16(22)26-17(2,3)4/h5-8,10,13H,9,11H2,1-4H3
InChIKeyQDMPUPKJVONYRE-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.29
Rot. Bonds7

About tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate

tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate (PubChem CID 118627245) has the molecular formula C17H22FN3O5S and a molecular weight of 399.44 g/mol. Its IUPAC name is tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate
PubChem CID118627245
Molecular FormulaC17H22FN3O5S
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Nametert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC(F)Cn2cc(C(=O)OC(C)(C)C)nn2)cc1
InChIInChI=1S/C17H22FN3O5S/c1-12-5-7-14(8-6-12)27(23,24)25-11-13(18)9-21-10-15(19-20-21)16(22)26-17(2,3)4/h5-8,10,13H,9,11H2,1-4H3
InChIKeyQDMPUPKJVONYRE-UHFFFAOYSA-N
XLogP2.29
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate (CID 118627245) is tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate is Cc1ccc(S(=O)(=O)OCC(F)Cn2cc(C(=O)OC(C)(C)C)nn2)cc1.
What is the InChIKey of tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate?
The InChIKey is QDMPUPKJVONYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O5S/c1-12-5-7-14(8-6-12)27(23,24)25-11-13(18)9-21-10-15(19-20-21)16(22)26-17(2,3)4/h5-8,10,13H,9,11H2,1-4H3.
What are the key properties of tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate?
tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylate is sourced from PubChem (CID 118627245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).