2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C12H15N5O3S — CID 122561182

About 2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 122561182) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 122561182
• Molecular Formula: C12H15N5O3S
• Molecular Weight: 309.35 g/mol
• Exact Mass: 309.09
• IUPAC Name: 2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1nc(CCC(=O)NCCc2nc(C(=O)O)cs2)n[nH]1
• InChI: InChI=1S/C12H15N5O3S/c1-7-14-9(17-16-7)2-3-10(18)13-5-4-11-15-8(6-21-11)12(19)20/h6H,2-5H2,1H3,(H,13,18)(H,19,20)(H,14,16,17)
• InChIKey: LYMNBGVLJUYCEI-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.35
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 122561182) is 2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is Cc1nc(CCC(=O)NCCc2nc(C(=O)O)cs2)n[nH]1.

What is the InChIKey of 2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is LYMNBGVLJUYCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-7-14-9(17-16-7)2-3-10(18)13-5-4-11-15-8(6-21-11)12(19)20/h6H,2-5H2,1H3,(H,13,18)(H,19,20)(H,14,16,17).

What are the key properties of 2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?

2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 122561182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).