ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate

C12H10FN3O3 — CID 70097120

IUPACethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1COc1cc(F)ccc1-2
InChIInChI=1S/C12H10FN3O3/c1-2-18-12(17)11-9-6-19-10-5-7(13)3-4-8(10)16(9)15-14-11/h3-5H,2,6H2,1H3
InChIKeyVOTTXQIVVGJKFJ-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.48
Rot. Bonds2

About ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate

ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate (PubChem CID 70097120) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate
PubChem CID70097120
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Nameethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1COc1cc(F)ccc1-2
InChIInChI=1S/C12H10FN3O3/c1-2-18-12(17)11-9-6-19-10-5-7(13)3-4-8(10)16(9)15-14-11/h3-5H,2,6H2,1H3
InChIKeyVOTTXQIVVGJKFJ-UHFFFAOYSA-N
XLogP1.48
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate
CID 102448685
ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate
CID 56838618
ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate
CID 118513296
ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate
CID 70098988
ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate
CID 158238589
ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate
CID 170871923
ethyl 6-fluoro-3-hydroxy-2H-chromene-4-carboxylate
CID 121015268
ethyl 8-chloro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate
CID 70097731
ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate
CID 59450302
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 92750204
ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate
CID 153126571

Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate?
The IUPAC name of ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate (CID 70097120) is ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate?
The canonical SMILES for ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate is CCOC(=O)c1nnn2c1COc1cc(F)ccc1-2.
What is the InChIKey of ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate?
The InChIKey is VOTTXQIVVGJKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3/c1-2-18-12(17)11-9-6-19-10-5-7(13)3-4-8(10)16(9)15-14-11/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate?
ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate has a molecular weight of 263.23 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate is sourced from PubChem (CID 70097120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).