ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate

C15H15F2N5O3 — CID 87052269

IUPACethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CN(C(=O)Nc3ccc(F)cc3F)C2)nn1
InChIInChI=1S/C15H15F2N5O3/c1-2-25-14(23)13-8-22(20-19-13)10-6-21(7-10)15(24)18-12-4-3-9(16)5-11(12)17/h3-5,8,10H,2,6-7H2,1H3,(H,18,24)
InChIKeyFTNTZWABJNSIEN-UHFFFAOYSA-N
MW351.31 g/mol
LogP1.82
Rot. Bonds4

About ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate

ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate (PubChem CID 87052269) has the molecular formula C15H15F2N5O3 and a molecular weight of 351.31 g/mol. Its IUPAC name is ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate
PubChem CID87052269
Molecular FormulaC15H15F2N5O3
Molecular Weight351.31 g/mol
Exact Mass351.11
IUPAC Nameethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CN(C(=O)Nc3ccc(F)cc3F)C2)nn1
InChIInChI=1S/C15H15F2N5O3/c1-2-25-14(23)13-8-22(20-19-13)10-6-21(7-10)15(24)18-12-4-3-9(16)5-11(12)17/h3-5,8,10H,2,6-7H2,1H3,(H,18,24)
InChIKeyFTNTZWABJNSIEN-UHFFFAOYSA-N
XLogP1.82
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate (CID 87052269) is ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate is CCOC(=O)c1cn(C2CN(C(=O)Nc3ccc(F)cc3F)C2)nn1.
What is the InChIKey of ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate?
The InChIKey is FTNTZWABJNSIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5O3/c1-2-25-14(23)13-8-22(20-19-13)10-6-21(7-10)15(24)18-12-4-3-9(16)5-11(12)17/h3-5,8,10H,2,6-7H2,1H3,(H,18,24).
What are the key properties of ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate?
ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate has a molecular weight of 351.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 87052269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).