ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate

C15H17ClN4O4S — CID 87052276

IUPACethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)nn1
InChIInChI=1S/C15H17ClN4O4S/c1-2-24-15(21)14-9-20(18-17-14)13-7-19(8-13)25(22,23)10-11-3-5-12(16)6-4-11/h3-6,9,13H,2,7-8,10H2,1H3
InChIKeyKFPRAYQWLJFNTB-UHFFFAOYSA-N
MW384.85 g/mol
LogP1.49
Rot. Bonds6

About ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate

ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate (PubChem CID 87052276) has the molecular formula C15H17ClN4O4S and a molecular weight of 384.85 g/mol. Its IUPAC name is ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate
PubChem CID87052276
Molecular FormulaC15H17ClN4O4S
Molecular Weight384.85 g/mol
Exact Mass384.07
IUPAC Nameethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)nn1
InChIInChI=1S/C15H17ClN4O4S/c1-2-24-15(21)14-9-20(18-17-14)13-7-19(8-13)25(22,23)10-11-3-5-12(16)6-4-11/h3-6,9,13H,2,7-8,10H2,1H3
InChIKeyKFPRAYQWLJFNTB-UHFFFAOYSA-N
XLogP1.49
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]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 ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate (CID 87052276) is ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate is CCOC(=O)c1cn(C2CN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)nn1.
What is the InChIKey of ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate?
The InChIKey is KFPRAYQWLJFNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4S/c1-2-24-15(21)14-9-20(18-17-14)13-7-19(8-13)25(22,23)10-11-3-5-12(16)6-4-11/h3-6,9,13H,2,7-8,10H2,1H3.
What are the key properties of ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate?
ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate has a molecular weight of 384.85 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 87052276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).