1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid

C10H9N3O4 — CID 23008892

IUPAC1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid
SMILESCOc1cccc(-n2[nH]nc(C(=O)O)c2=O)c1
InChIInChI=1S/C10H9N3O4/c1-17-7-4-2-3-6(5-7)13-9(14)8(10(15)16)11-12-13/h2-5,12H,1H3,(H,15,16)
InChIKeyCRGFAYLFEKAZDV-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.27
Rot. Bonds3

About 1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid

1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid (PubChem CID 23008892) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid
PubChem CID23008892
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid
SMILESCOc1cccc(-n2[nH]nc(C(=O)O)c2=O)c1
InChIInChI=1S/C10H9N3O4/c1-17-7-4-2-3-6(5-7)13-9(14)8(10(15)16)11-12-13/h2-5,12H,1H3,(H,15,16)
InChIKeyCRGFAYLFEKAZDV-UHFFFAOYSA-N
XLogP0.27
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
CID 117123980
2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 66920137
2-(3-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-one
CID 54063244
4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one
CID 83888721
4-methoxy-1-(3-methoxyphenyl)pyrazole-5-carboxylic acid
CID 117232958
3-(3-methoxyphenyl)-2-oxo-1H-imidazole-4-carboxylic acid
CID 82475750
2-(3-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 54414073
1-(3-methoxyphenyl)-3-methylpyrrole-2-carboxylic acid
CID 82390675
2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3242980
4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100
ethane;2-(3-methoxyphenyl)-3-methyl-1H-pyrazol-5-one
CID 143937149
2-acetyl-1-(3-methoxyphenyl)pyrazolidin-3-one
CID 71150791

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid?
The IUPAC name of 1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid (CID 23008892) is 1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid is COc1cccc(-n2[nH]nc(C(=O)O)c2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid?
The InChIKey is CRGFAYLFEKAZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-17-7-4-2-3-6(5-7)13-9(14)8(10(15)16)11-12-13/h2-5,12H,1H3,(H,15,16).
What are the key properties of 1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid?
1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid has a molecular weight of 235.20 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 23008892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).