9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide

C17H17FN4O2 — CID 70287043

IUPAC9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
SMILESCC1=Cc2cccc(F)c2N2[NH2+]N(c3ccc(C)nc3)C(O)=C12.[OH-]
InChIInChI=1S/C17H15FN4O.H2O/c1-10-8-12-4-3-5-14(18)16(12)22-15(10)17(23)21(20-22)13-7-6-11(2)19-9-13;/h3-9,20,23H,1-2H3;1H2
InChIKeyARYAOWYSSMCLCQ-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.22
Rot. Bonds1

About 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide

9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide (PubChem CID 70287043) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide.

Molecular Properties

Compound Name9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
PubChem CID70287043
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
SMILESCC1=Cc2cccc(F)c2N2[NH2+]N(c3ccc(C)nc3)C(O)=C12.[OH-]
InChIInChI=1S/C17H15FN4O.H2O/c1-10-8-12-4-3-5-14(18)16(12)22-15(10)17(23)21(20-22)13-7-6-11(2)19-9-13;/h3-9,20,23H,1-2H3;1H2
InChIKeyARYAOWYSSMCLCQ-UHFFFAOYSA-N
XLogP2.22
TPSA86.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide?
The IUPAC name of 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide (CID 70287043) is 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide.
What is the SMILES notation for 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide?
The canonical SMILES for 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide is CC1=Cc2cccc(F)c2N2[NH2+]N(c3ccc(C)nc3)C(O)=C12.[OH-].
What is the InChIKey of 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide?
The InChIKey is ARYAOWYSSMCLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O.H2O/c1-10-8-12-4-3-5-14(18)16(12)22-15(10)17(23)21(20-22)13-7-6-11(2)19-9-13;/h3-9,20,23H,1-2H3;1H2.
What are the key properties of 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide?
9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide has a molecular weight of 328.35 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide is sourced from PubChem (CID 70287043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).