2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate

C13H9F3N4O4 — CID 59696649

IUPAC2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate
SMILESO=C(OCCO)c1cc2ccc(OC(F)(F)F)cc2n2nnnc12
InChIInChI=1S/C13H9F3N4O4/c14-13(15,16)24-8-2-1-7-5-9(12(22)23-4-3-21)11-17-18-19-20(11)10(7)6-8/h1-2,5-6,21H,3-4H2
InChIKeyXJXSKHNQDUHKSI-UHFFFAOYSA-N
MW342.23 g/mol
LogP1.33
Rot. Bonds4

About 2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate

2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate (PubChem CID 59696649) has the molecular formula C13H9F3N4O4 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate
PubChem CID59696649
Molecular FormulaC13H9F3N4O4
Molecular Weight342.23 g/mol
Exact Mass342.06
IUPAC Name2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate
SMILESO=C(OCCO)c1cc2ccc(OC(F)(F)F)cc2n2nnnc12
InChIInChI=1S/C13H9F3N4O4/c14-13(15,16)24-8-2-1-7-5-9(12(22)23-4-3-21)11-17-18-19-20(11)10(7)6-8/h1-2,5-6,21H,3-4H2
InChIKeyXJXSKHNQDUHKSI-UHFFFAOYSA-N
XLogP1.33
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate?
The IUPAC name of 2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate (CID 59696649) is 2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate?
The canonical SMILES for 2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate is O=C(OCCO)c1cc2ccc(OC(F)(F)F)cc2n2nnnc12.
What is the InChIKey of 2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate?
The InChIKey is XJXSKHNQDUHKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O4/c14-13(15,16)24-8-2-1-7-5-9(12(22)23-4-3-21)11-17-18-19-20(11)10(7)6-8/h1-2,5-6,21H,3-4H2.
What are the key properties of 2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate?
2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate has a molecular weight of 342.23 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 8-(trifluoromethoxy)tetrazolo[1,5-a]quinoline-4-carboxylate is sourced from PubChem (CID 59696649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).