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

C16H10FN3O4 — CID 75537397

IUPAC5-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(F)c2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10FN3O4/c17-10-2-1-3-11(7-10)20-15(14(16(21)22)18-19-20)9-4-5-12-13(6-9)24-8-23-12/h1-7H,8H2,(H,21,22)
InChIKeyDXQGSQLHJXZDBZ-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.50
Rot. Bonds3

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

5-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 75537397) has the molecular formula C16H10FN3O4 and a molecular weight of 327.27 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)triazole-4-carboxylic acid
PubChem CID75537397
Molecular FormulaC16H10FN3O4
Molecular Weight327.27 g/mol
Exact Mass327.07
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(F)c2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10FN3O4/c17-10-2-1-3-11(7-10)20-15(14(16(21)22)18-19-20)9-4-5-12-13(6-9)24-8-23-12/h1-7H,8H2,(H,21,22)
InChIKeyDXQGSQLHJXZDBZ-UHFFFAOYSA-N
XLogP2.50
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.50
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-(3-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)triazole-4-carboxylic acid (CID 75537397) is 5-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)triazole-4-carboxylic acid is O=C(O)c1nnn(-c2cccc(F)c2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is DXQGSQLHJXZDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O4/c17-10-2-1-3-11(7-10)20-15(14(16(21)22)18-19-20)9-4-5-12-13(6-9)24-8-23-12/h1-7H,8H2,(H,21,22).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)triazole-4-carboxylic acid?
5-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 327.27 g/mol, XLogP of 2.50, 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-(3-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 75537397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).