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

C16H11N3O4 — CID 56768649

IUPAC1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccccc1
InChIInChI=1S/C16H11N3O4/c20-16(21)14-15(10-4-2-1-3-5-10)19(18-17-14)11-6-7-12-13(8-11)23-9-22-12/h1-8H,9H2,(H,20,21)
InChIKeyCLTNRBIAYFWQOU-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.36
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid (PubChem CID 56768649) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
PubChem CID56768649
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccccc1
InChIInChI=1S/C16H11N3O4/c20-16(21)14-15(10-4-2-1-3-5-10)19(18-17-14)11-6-7-12-13(8-11)23-9-22-12/h1-8H,9H2,(H,20,21)
InChIKeyCLTNRBIAYFWQOU-UHFFFAOYSA-N
XLogP2.36
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid (CID 56768649) is 1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid?
The InChIKey is CLTNRBIAYFWQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-16(21)14-15(10-4-2-1-3-5-10)19(18-17-14)11-6-7-12-13(8-11)23-9-22-12/h1-8H,9H2,(H,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 56768649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).