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

C16H16FN5O2 — CID 70282994

IUPAC5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
SMILESCc1ccc(N2[NH2+]N3C(=C2O)C=C(N)c2cccc(F)c23)cn1.[OH-]
InChIInChI=1S/C16H14FN5O.H2O/c1-9-5-6-10(8-19-9)21-16(23)14-7-13(18)11-3-2-4-12(17)15(11)22(14)20-21;/h2-8,20,23H,18H2,1H3;1H2
InChIKeyJYHOMDOWKFMLNN-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.11
Rot. Bonds1

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

5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide (PubChem CID 70282994) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is 5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide.

Molecular Properties

Compound Name5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
PubChem CID70282994
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC Name5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
SMILESCc1ccc(N2[NH2+]N3C(=C2O)C=C(N)c2cccc(F)c23)cn1.[OH-]
InChIInChI=1S/C16H14FN5O.H2O/c1-9-5-6-10(8-19-9)21-16(23)14-7-13(18)11-3-2-4-12(17)15(11)22(14)20-21;/h2-8,20,23H,18H2,1H3;1H2
InChIKeyJYHOMDOWKFMLNN-UHFFFAOYSA-N
XLogP1.11
TPSA112.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide?
The IUPAC name of 5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide (CID 70282994) is 5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide.
What is the SMILES notation for 5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide?
The canonical SMILES for 5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide is Cc1ccc(N2[NH2+]N3C(=C2O)C=C(N)c2cccc(F)c23)cn1.[OH-].
What is the InChIKey of 5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide?
The InChIKey is JYHOMDOWKFMLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O.H2O/c1-9-5-6-10(8-19-9)21-16(23)14-7-13(18)11-3-2-4-12(17)15(11)22(14)20-21;/h2-8,20,23H,18H2,1H3;1H2.
What are the key properties of 5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide?
5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide has a molecular weight of 329.34 g/mol, XLogP of 1.11, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide is sourced from PubChem (CID 70282994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).