5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid

C14H15N3O4 — CID 102642654

IUPAC5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
SMILESCOc1ccccc1-c1c(C(=O)O)nnn1C1CCOC1
InChIInChI=1S/C14H15N3O4/c1-20-11-5-3-2-4-10(11)13-12(14(18)19)15-16-17(13)9-6-7-21-8-9/h2-5,9H,6-8H2,1H3,(H,18,19)
InChIKeyDYKJCYIYCRVFGJ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.61
Rot. Bonds4

About 5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid

5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid (PubChem CID 102642654) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
PubChem CID102642654
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
SMILESCOc1ccccc1-c1c(C(=O)O)nnn1C1CCOC1
InChIInChI=1S/C14H15N3O4/c1-20-11-5-3-2-4-10(11)13-12(14(18)19)15-16-17(13)9-6-7-21-8-9/h2-5,9H,6-8H2,1H3,(H,18,19)
InChIKeyDYKJCYIYCRVFGJ-UHFFFAOYSA-N
XLogP1.61
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid (CID 102642654) is 5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid is COc1ccccc1-c1c(C(=O)O)nnn1C1CCOC1.
What is the InChIKey of 5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid?
The InChIKey is DYKJCYIYCRVFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-20-11-5-3-2-4-10(11)13-12(14(18)19)15-16-17(13)9-6-7-21-8-9/h2-5,9H,6-8H2,1H3,(H,18,19).
What are the key properties of 5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid?
5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).