5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid

C13H15N3O2 — CID 43652232

IUPAC5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1ccccc1C(C)C
InChIInChI=1S/C13H15N3O2/c1-8(2)10-6-4-5-7-11(10)16-9(3)14-12(15-16)13(17)18/h4-8H,1-3H3,(H,17,18)
InChIKeyOGFQDTKKGMBXQU-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.40
Rot. Bonds3

About 5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid

5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652232) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID43652232
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1ccccc1C(C)C
InChIInChI=1S/C13H15N3O2/c1-8(2)10-6-4-5-7-11(10)16-9(3)14-12(15-16)13(17)18/h4-8H,1-3H3,(H,17,18)
InChIKeyOGFQDTKKGMBXQU-UHFFFAOYSA-N
XLogP2.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 43652232) is 5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid is Cc1nc(C(=O)O)nn1-c1ccccc1C(C)C.
What is the InChIKey of 5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is OGFQDTKKGMBXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8(2)10-6-4-5-7-11(10)16-9(3)14-12(15-16)13(17)18/h4-8H,1-3H3,(H,17,18).
What are the key properties of 5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid?
5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).