5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid

C12H17N5O3 — CID 62059323

About 5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid

5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62059323) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
• PubChem CID: 62059323
• Molecular Formula: C12H17N5O3
• Molecular Weight: 279.30 g/mol
• Exact Mass: 279.13
• IUPAC Name: 5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
• SMILES: CC(C)c1noc(Cn2nnc(C(=O)O)c2C(C)C)n1
• InChI: InChI=1S/C12H17N5O3/c1-6(2)10-9(12(18)19)14-16-17(10)5-8-13-11(7(3)4)15-20-8/h6-7H,5H2,1-4H3,(H,18,19)
• InChIKey: OPHNXEXUIGLASX-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 106.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.30
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?

The IUPAC name of 5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid (CID 62059323) is 5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid.

What is the SMILES notation for 5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?

The canonical SMILES for 5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid is CC(C)c1noc(Cn2nnc(C(=O)O)c2C(C)C)n1.

What is the InChIKey of 5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?

The InChIKey is OPHNXEXUIGLASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-6(2)10-9(12(18)19)14-16-17(10)5-8-13-11(7(3)4)15-20-8/h6-7H,5H2,1-4H3,(H,18,19).

What are the key properties of 5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?

5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).