N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide

C13H11FN6O2 — CID 91795880

IUPACN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
SMILESNc1n[nH]c(CNC(=O)c2cc(=O)[nH]c3ccc(F)cc23)n1
InChIInChI=1S/C13H11FN6O2/c14-6-1-2-9-7(3-6)8(4-11(21)17-9)12(22)16-5-10-18-13(15)20-19-10/h1-4H,5H2,(H,16,22)(H,17,21)(H3,15,18,19,20)
InChIKeyRSEJVKTVDWYYML-UHFFFAOYSA-N
MW302.27 g/mol
LogP0.30
Rot. Bonds3

About N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide

N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 91795880) has the molecular formula C13H11FN6O2 and a molecular weight of 302.27 g/mol. Its IUPAC name is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
PubChem CID91795880
Molecular FormulaC13H11FN6O2
Molecular Weight302.27 g/mol
Exact Mass302.09
IUPAC NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
SMILESNc1n[nH]c(CNC(=O)c2cc(=O)[nH]c3ccc(F)cc23)n1
InChIInChI=1S/C13H11FN6O2/c14-6-1-2-9-7(3-6)8(4-11(21)17-9)12(22)16-5-10-18-13(15)20-19-10/h1-4H,5H2,(H,16,22)(H,17,21)(H3,15,18,19,20)
InChIKeyRSEJVKTVDWYYML-UHFFFAOYSA-N
XLogP0.30
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide (CID 91795880) is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide is Nc1n[nH]c(CNC(=O)c2cc(=O)[nH]c3ccc(F)cc23)n1.
What is the InChIKey of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is RSEJVKTVDWYYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN6O2/c14-6-1-2-9-7(3-6)8(4-11(21)17-9)12(22)16-5-10-18-13(15)20-19-10/h1-4H,5H2,(H,16,22)(H,17,21)(H3,15,18,19,20).
What are the key properties of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide?
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 302.27 g/mol, XLogP of 0.30, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 91795880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).