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

C11H16N6O3 — CID 103119280

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

5-(2-aminoethyl)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid (PubChem CID 103119280) has the molecular formula C11H16N6O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-aminoethyl)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
• PubChem CID: 103119280
• Molecular Formula: C11H16N6O3
• Molecular Weight: 280.29 g/mol
• Exact Mass: 280.13
• IUPAC Name: 5-(2-aminoethyl)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
• SMILES: CC(C)c1noc(Cn2nnc(C(=O)O)c2CCN)n1
• InChI: InChI=1S/C11H16N6O3/c1-6(2)10-13-8(20-15-10)5-17-7(3-4-12)9(11(18)19)14-16-17/h6H,3-5,12H2,1-2H3,(H,18,19)
• InChIKey: ROFGIHRFLSVFMN-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 132.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.29
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(2-aminoethyl)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid (CID 103119280) is 5-(2-aminoethyl)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid.

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

The canonical SMILES for 5-(2-aminoethyl)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid is CC(C)c1noc(Cn2nnc(C(=O)O)c2CCN)n1.

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

The InChIKey is ROFGIHRFLSVFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3/c1-6(2)10-13-8(20-15-10)5-17-7(3-4-12)9(11(18)19)14-16-17/h6H,3-5,12H2,1-2H3,(H,18,19).

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

5-(2-aminoethyl)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 280.29 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminoethyl)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103119280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).