1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid

C17H13N3O5 — CID 53192995

IUPAC1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H13N3O5/c1-23-12-4-2-3-10(7-12)16-15(17(21)22)18-19-20(16)11-5-6-13-14(8-11)25-9-24-13/h2-8H,9H2,1H3,(H,21,22)
InChIKeySTWGHWUNRGBCPS-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.37
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid

1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 53192995) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID53192995
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H13N3O5/c1-23-12-4-2-3-10(7-12)16-15(17(21)22)18-19-20(16)11-5-6-13-14(8-11)25-9-24-13/h2-8H,9H2,1H3,(H,21,22)
InChIKeySTWGHWUNRGBCPS-UHFFFAOYSA-N
XLogP2.37
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid (CID 53192995) is 1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid is COc1cccc(-c2c(C(=O)O)nnn2-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is STWGHWUNRGBCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-23-12-4-2-3-10(7-12)16-15(17(21)22)18-19-20(16)11-5-6-13-14(8-11)25-9-24-13/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 339.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 53192995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).