5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid

C19H17N3O2 — CID 139449357

IUPAC5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESCc1ccc(-c2ccc(/C=C/c3n[nH]nc3C(=O)O)cc2)c(C)c1
InChIInChI=1S/C19H17N3O2/c1-12-3-9-16(13(2)11-12)15-7-4-14(5-8-15)6-10-17-18(19(23)24)21-22-20-17/h3-11H,1-2H3,(H,23,24)(H,20,21,22)/b10-6+
InChIKeyAKQOGFOFXICKTH-UXBLZVDNSA-N
MW319.36 g/mol
LogP3.96
Rot. Bonds4

About 5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid

5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid (PubChem CID 139449357) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
PubChem CID139449357
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESCc1ccc(-c2ccc(/C=C/c3n[nH]nc3C(=O)O)cc2)c(C)c1
InChIInChI=1S/C19H17N3O2/c1-12-3-9-16(13(2)11-12)15-7-4-14(5-8-15)6-10-17-18(19(23)24)21-22-20-17/h3-11H,1-2H3,(H,23,24)(H,20,21,22)/b10-6+
InChIKeyAKQOGFOFXICKTH-UXBLZVDNSA-N
XLogP3.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid (CID 139449357) is 5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid is Cc1ccc(-c2ccc(/C=C/c3n[nH]nc3C(=O)O)cc2)c(C)c1.
What is the InChIKey of 5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The InChIKey is AKQOGFOFXICKTH-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-12-3-9-16(13(2)11-12)15-7-4-14(5-8-15)6-10-17-18(19(23)24)21-22-20-17/h3-11H,1-2H3,(H,23,24)(H,20,21,22)/b10-6+.
What are the key properties of 5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(2,4-dimethylphenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 139449357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).