4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid

C21H15N5O3 — CID 90876076

IUPAC4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2[nH]c(=O)cc3cnc(C#CCn4ccnn4)cc23)cc1
InChIInChI=1S/C21H15N5O3/c27-20-11-16-13-22-17(2-1-8-26-9-7-23-25-26)12-18(16)19(24-20)10-14-3-5-15(6-4-14)21(28)29/h3-7,9,11-13H,8,10H2,(H,24,27)(H,28,29)
InChIKeyKCSUGWUXNXBZCI-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.86
Rot. Bonds4

About 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid

4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid (PubChem CID 90876076) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid
PubChem CID90876076
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Name4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2[nH]c(=O)cc3cnc(C#CCn4ccnn4)cc23)cc1
InChIInChI=1S/C21H15N5O3/c27-20-11-16-13-22-17(2-1-8-26-9-7-23-25-26)12-18(16)19(24-20)10-14-3-5-15(6-4-14)21(28)29/h3-7,9,11-13H,8,10H2,(H,24,27)(H,28,29)
InChIKeyKCSUGWUXNXBZCI-UHFFFAOYSA-N
XLogP1.86
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid (CID 90876076) is 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2[nH]c(=O)cc3cnc(C#CCn4ccnn4)cc23)cc1.
What is the InChIKey of 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid?
The InChIKey is KCSUGWUXNXBZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3/c27-20-11-16-13-22-17(2-1-8-26-9-7-23-25-26)12-18(16)19(24-20)10-14-3-5-15(6-4-14)21(28)29/h3-7,9,11-13H,8,10H2,(H,24,27)(H,28,29).
What are the key properties of 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid?
4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid has a molecular weight of 385.38 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2H-2,6-naphthyridin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90876076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).