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

C16H21N3O2 — CID 43652367

IUPAC5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1cccc(-n2nc(C(=O)O)nc2C(C)(C)C)c1
InChIInChI=1S/C16H21N3O2/c1-10(2)11-7-6-8-12(9-11)19-15(16(3,4)5)17-13(18-19)14(20)21/h6-10H,1-5H3,(H,20,21)
InChIKeyHOTDAXQZJOXBQO-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.39
Rot. Bonds3

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

5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652367) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID43652367
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1cccc(-n2nc(C(=O)O)nc2C(C)(C)C)c1
InChIInChI=1S/C16H21N3O2/c1-10(2)11-7-6-8-12(9-11)19-15(16(3,4)5)17-13(18-19)14(20)21/h6-10H,1-5H3,(H,20,21)
InChIKeyHOTDAXQZJOXBQO-UHFFFAOYSA-N
XLogP3.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 43652367) is 5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid is CC(C)c1cccc(-n2nc(C(=O)O)nc2C(C)(C)C)c1.
What is the InChIKey of 5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is HOTDAXQZJOXBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10(2)11-7-6-8-12(9-11)19-15(16(3,4)5)17-13(18-19)14(20)21/h6-10H,1-5H3,(H,20,21).
What are the key properties of 5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid?
5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).