4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid

C16H12N4O5 — CID 89482650

IUPAC4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid
SMILESCOc1ccc(-c2cn(-c3cc(C(=O)O)nc(C(=O)O)c3)nn2)cc1
InChIInChI=1S/C16H12N4O5/c1-25-11-4-2-9(3-5-11)14-8-20(19-18-14)10-6-12(15(21)22)17-13(7-10)16(23)24/h2-8H,1H3,(H,21,22)(H,23,24)
InChIKeyQRFXWTAWNJAUMK-UHFFFAOYSA-N
MW340.30 g/mol
LogP1.73
Rot. Bonds5

About 4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid

4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid (PubChem CID 89482650) has the molecular formula C16H12N4O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid
PubChem CID89482650
Molecular FormulaC16H12N4O5
Molecular Weight340.30 g/mol
Exact Mass340.08
IUPAC Name4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid
SMILESCOc1ccc(-c2cn(-c3cc(C(=O)O)nc(C(=O)O)c3)nn2)cc1
InChIInChI=1S/C16H12N4O5/c1-25-11-4-2-9(3-5-11)14-8-20(19-18-14)10-6-12(15(21)22)17-13(7-10)16(23)24/h2-8H,1H3,(H,21,22)(H,23,24)
InChIKeyQRFXWTAWNJAUMK-UHFFFAOYSA-N
XLogP1.73
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid?
The IUPAC name of 4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid (CID 89482650) is 4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid is COc1ccc(-c2cn(-c3cc(C(=O)O)nc(C(=O)O)c3)nn2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid?
The InChIKey is QRFXWTAWNJAUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5/c1-25-11-4-2-9(3-5-11)14-8-20(19-18-14)10-6-12(15(21)22)17-13(7-10)16(23)24/h2-8H,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid?
4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid has a molecular weight of 340.30 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 89482650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).