ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate

C12H20ClN3O4S — CID 106729310

IUPACethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCS(=O)(=O)C(C)(C)C)c1CCl
InChIInChI=1S/C12H20ClN3O4S/c1-5-20-11(17)10-9(8-13)16(15-14-10)6-7-21(18,19)12(2,3)4/h5-8H2,1-4H3
InChIKeyLCSINEGTIQAQCY-UHFFFAOYSA-N
MW337.83 g/mol
LogP1.41
Rot. Bonds6

About ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate

ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate (PubChem CID 106729310) has the molecular formula C12H20ClN3O4S and a molecular weight of 337.83 g/mol. Its IUPAC name is ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate
PubChem CID106729310
Molecular FormulaC12H20ClN3O4S
Molecular Weight337.83 g/mol
Exact Mass337.09
IUPAC Nameethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCS(=O)(=O)C(C)(C)C)c1CCl
InChIInChI=1S/C12H20ClN3O4S/c1-5-20-11(17)10-9(8-13)16(15-14-10)6-7-21(18,19)12(2,3)4/h5-8H2,1-4H3
InChIKeyLCSINEGTIQAQCY-UHFFFAOYSA-N
XLogP1.41
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
ethyl 5-(chloromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 103109177
ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate
CID 103109303
ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate
CID 103106268
methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 106729280
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
ethyl 5-(chloromethyl)-1-[(3-methylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103109473
ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103108956
ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103108731
ethyl 5-(chloromethyl)-1-[2-(1-methylpiperidin-2-yl)ethyl]triazole-4-carboxylate
CID 103109421
ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate
CID 103109155

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate (CID 106729310) is ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCS(=O)(=O)C(C)(C)C)c1CCl.
What is the InChIKey of ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate?
The InChIKey is LCSINEGTIQAQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O4S/c1-5-20-11(17)10-9(8-13)16(15-14-10)6-7-21(18,19)12(2,3)4/h5-8H2,1-4H3.
What are the key properties of ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate?
ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate has a molecular weight of 337.83 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate is sourced from PubChem (CID 106729310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).