1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid

C17H15N3O2 — CID 82201268

IUPAC1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid
SMILESCc1ccc(C)c(-n2nnc(C(=O)O)c2-c2ccccc2)c1
InChIInChI=1S/C17H15N3O2/c1-11-8-9-12(2)14(10-11)20-16(13-6-4-3-5-7-13)15(17(21)22)18-19-20/h3-10H,1-2H3,(H,21,22)
InChIKeyRUMSZIDWRDUXRH-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.25
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid

1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid (PubChem CID 82201268) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid
PubChem CID82201268
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid
SMILESCc1ccc(C)c(-n2nnc(C(=O)O)c2-c2ccccc2)c1
InChIInChI=1S/C17H15N3O2/c1-11-8-9-12(2)14(10-11)20-16(13-6-4-3-5-7-13)15(17(21)22)18-19-20/h3-10H,1-2H3,(H,21,22)
InChIKeyRUMSZIDWRDUXRH-UHFFFAOYSA-N
XLogP3.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940423
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 94940403
5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82201292
5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid
CID 56768812
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
1-(2-methoxyphenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768648
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653
1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43154905
5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 94940470
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid (CID 82201268) is 1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid is Cc1ccc(C)c(-n2nnc(C(=O)O)c2-c2ccccc2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid?
The InChIKey is RUMSZIDWRDUXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11-8-9-12(2)14(10-11)20-16(13-6-4-3-5-7-13)15(17(21)22)18-19-20/h3-10H,1-2H3,(H,21,22).
What are the key properties of 1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid?
1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 82201268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).