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

C17H13N3O4 — CID 75537399

IUPAC5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13N3O4/c1-10-2-5-12(6-3-10)20-16(15(17(21)22)18-19-20)11-4-7-13-14(8-11)24-9-23-13/h2-8H,9H2,1H3,(H,21,22)
InChIKeySZKUASDJYMCBEW-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.67
Rot. Bonds3

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

5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid (PubChem CID 75537399) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid
PubChem CID75537399
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13N3O4/c1-10-2-5-12(6-3-10)20-16(15(17(21)22)18-19-20)11-4-7-13-14(8-11)24-9-23-13/h2-8H,9H2,1H3,(H,21,22)
InChIKeySZKUASDJYMCBEW-UHFFFAOYSA-N
XLogP2.67
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid (CID 75537399) is 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid is Cc1ccc(-n2nnc(C(=O)O)c2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is SZKUASDJYMCBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-10-2-5-12(6-3-10)20-16(15(17(21)22)18-19-20)11-4-7-13-14(8-11)24-9-23-13/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid?
5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 323.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 75537399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).