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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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).