ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate

C15H18N4O4S — CID 87052275

IUPACethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CN(S(=O)(=O)Cc3ccccc3)C2)nn1
InChIInChI=1S/C15H18N4O4S/c1-2-23-15(20)14-10-19(17-16-14)13-8-18(9-13)24(21,22)11-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3
InChIKeyWURICPQFVDXXPL-UHFFFAOYSA-N
MW350.40 g/mol
LogP0.84
Rot. Bonds6

About ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate

ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate (PubChem CID 87052275) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate
PubChem CID87052275
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Nameethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CN(S(=O)(=O)Cc3ccccc3)C2)nn1
InChIInChI=1S/C15H18N4O4S/c1-2-23-15(20)14-10-19(17-16-14)13-8-18(9-13)24(21,22)11-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3
InChIKeyWURICPQFVDXXPL-UHFFFAOYSA-N
XLogP0.84
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate (CID 87052275) is ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate is CCOC(=O)c1cn(C2CN(S(=O)(=O)Cc3ccccc3)C2)nn1.
What is the InChIKey of ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate?
The InChIKey is WURICPQFVDXXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-2-23-15(20)14-10-19(17-16-14)13-8-18(9-13)24(21,22)11-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3.
What are the key properties of ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate?
ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-benzylsulfonylazetidin-3-yl)triazole-4-carboxylate is sourced from PubChem (CID 87052275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).