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

C21H15N5O3 — CID 22268236

IUPAC4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc3cc(C#CCn4ccnn4)ncc3cc2=O)cc1
InChIInChI=1S/C21H15N5O3/c27-20-11-17-12-22-19(2-1-8-26-9-7-23-24-26)10-18(17)14-25(20)13-15-3-5-16(6-4-15)21(28)29/h3-7,9-12,14H,8,13H2,(H,28,29)
InChIKeyKURRAJXTIQRDKB-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.79
Rot. Bonds4

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

4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid (PubChem CID 22268236) 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]-2,6-naphthyridin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid
PubChem CID22268236
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Name4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc3cc(C#CCn4ccnn4)ncc3cc2=O)cc1
InChIInChI=1S/C21H15N5O3/c27-20-11-17-12-22-19(2-1-8-26-9-7-23-24-26)10-18(17)14-25(20)13-15-3-5-16(6-4-15)21(28)29/h3-7,9-12,14H,8,13H2,(H,28,29)
InChIKeyKURRAJXTIQRDKB-UHFFFAOYSA-N
XLogP1.79
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-2,6-naphthyridin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid (CID 22268236) is 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cc3cc(C#CCn4ccnn4)ncc3cc2=O)cc1.
What is the InChIKey of 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid?
The InChIKey is KURRAJXTIQRDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3/c27-20-11-17-12-22-19(2-1-8-26-9-7-23-24-26)10-18(17)14-25(20)13-15-3-5-16(6-4-15)21(28)29/h3-7,9-12,14H,8,13H2,(H,28,29).
What are the key properties of 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid?
4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid has a molecular weight of 385.38 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 22268236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).