ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate

C12H16FN5O2 — CID 103115640

IUPACethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCF)c1-c1cncn1C
InChIInChI=1S/C12H16FN5O2/c1-3-20-12(19)10-11(9-7-14-8-17(9)2)18(16-15-10)6-4-5-13/h7-8H,3-6H2,1-2H3
InChIKeyMBTKTINSYWINEG-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.21
Rot. Bonds6

About ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate

ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate (PubChem CID 103115640) has the molecular formula C12H16FN5O2 and a molecular weight of 281.29 g/mol. Its IUPAC name is ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
PubChem CID103115640
Molecular FormulaC12H16FN5O2
Molecular Weight281.29 g/mol
Exact Mass281.13
IUPAC Nameethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCF)c1-c1cncn1C
InChIInChI=1S/C12H16FN5O2/c1-3-20-12(19)10-11(9-7-14-8-17(9)2)18(16-15-10)6-4-5-13/h7-8H,3-6H2,1-2H3
InChIKeyMBTKTINSYWINEG-UHFFFAOYSA-N
XLogP1.21
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate (CID 103115640) is ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCCF)c1-c1cncn1C.
What is the InChIKey of ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate?
The InChIKey is MBTKTINSYWINEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O2/c1-3-20-12(19)10-11(9-7-14-8-17(9)2)18(16-15-10)6-4-5-13/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate?
ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate has a molecular weight of 281.29 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate is sourced from PubChem (CID 103115640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).