5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid

C15H15N3O5 — CID 94935925

IUPAC5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-n2nnc(CO)c2C2CCC2)c1
InChIInChI=1S/C15H15N3O5/c19-7-12-13(8-2-1-3-8)18(17-16-12)11-5-9(14(20)21)4-10(6-11)15(22)23/h4-6,8,19H,1-3,7H2,(H,20,21)(H,22,23)
InChIKeyDEAQKYSOVGWLBT-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.42
Rot. Bonds5

About 5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 94935925) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID94935925
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-n2nnc(CO)c2C2CCC2)c1
InChIInChI=1S/C15H15N3O5/c19-7-12-13(8-2-1-3-8)18(17-16-12)11-5-9(14(20)21)4-10(6-11)15(22)23/h4-6,8,19H,1-3,7H2,(H,20,21)(H,22,23)
InChIKeyDEAQKYSOVGWLBT-UHFFFAOYSA-N
XLogP1.42
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid (CID 94935925) is 5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-n2nnc(CO)c2C2CCC2)c1.
What is the InChIKey of 5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is DEAQKYSOVGWLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c19-7-12-13(8-2-1-3-8)18(17-16-12)11-5-9(14(20)21)4-10(6-11)15(22)23/h4-6,8,19H,1-3,7H2,(H,20,21)(H,22,23).
What are the key properties of 5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 317.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 94935925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).