1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

C14H17N3O2 — CID 43652230

IUPAC1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H17N3O2/c1-9-15-12(13(18)19)16-17(9)11-7-5-10(6-8-11)14(2,3)4/h5-8H,1-4H3,(H,18,19)
InChIKeyWHIDWMSWHCCNKG-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.57
Rot. Bonds2

About 1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652230) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652230
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H17N3O2/c1-9-15-12(13(18)19)16-17(9)11-7-5-10(6-8-11)14(2,3)4/h5-8H,1-4H3,(H,18,19)
InChIKeyWHIDWMSWHCCNKG-UHFFFAOYSA-N
XLogP2.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (CID 43652230) is 1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is Cc1nc(C(=O)O)nn1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is WHIDWMSWHCCNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-15-12(13(18)19)16-17(9)11-7-5-10(6-8-11)14(2,3)4/h5-8H,1-4H3,(H,18,19).
What are the key properties of 1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).