9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one

C17H16FN4O+ — CID 54457532

IUPAC9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one
SMILESCc1ccc(-n2[nH][n+]3c(c2=O)C(C)Cc2cccc(F)c2-3)cn1
InChIInChI=1S/C17H15FN4O/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/h3-7,9-10H,8H2,1-2H3/p+1
InChIKeyWZGUSIHBMBIIGE-UHFFFAOYSA-O
MW311.34 g/mol
LogP1.94
Rot. Bonds1

About 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one

9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one (PubChem CID 54457532) has the molecular formula C17H16FN4O+ and a molecular weight of 311.34 g/mol. Its IUPAC name is 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one.

Molecular Properties

Compound Name9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one
PubChem CID54457532
Molecular FormulaC17H16FN4O+
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one
SMILESCc1ccc(-n2[nH][n+]3c(c2=O)C(C)Cc2cccc(F)c2-3)cn1
InChIInChI=1S/C17H15FN4O/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/h3-7,9-10H,8H2,1-2H3/p+1
InChIKeyWZGUSIHBMBIIGE-UHFFFAOYSA-O
XLogP1.94
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one?
The IUPAC name of 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one (CID 54457532) is 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one.
What is the SMILES notation for 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one?
The canonical SMILES for 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one is Cc1ccc(-n2[nH][n+]3c(c2=O)C(C)Cc2cccc(F)c2-3)cn1.
What is the InChIKey of 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one?
The InChIKey is WZGUSIHBMBIIGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15FN4O/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/h3-7,9-10H,8H2,1-2H3/p+1.
What are the key properties of 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one?
9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one has a molecular weight of 311.34 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one is sourced from PubChem (CID 54457532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).