2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H17N3O3S — CID 115391879

About 2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115391879) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 115391879
• Molecular Formula: C13H17N3O3S
• Molecular Weight: 295.36 g/mol
• Exact Mass: 295.10
• IUPAC Name: 2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: CC(C)n1c(CCc2ccco2)nnc1SCC(=O)O
• InChI: InChI=1S/C13H17N3O3S/c1-9(2)16-11(6-5-10-4-3-7-19-10)14-15-13(16)20-8-12(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
• InChIKey: RVGVDTFGQNOJAF-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 81.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.36
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115391879) is 2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)n1c(CCc2ccco2)nnc1SCC(=O)O.

What is the InChIKey of 2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is RVGVDTFGQNOJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(2)16-11(6-5-10-4-3-7-19-10)14-15-13(16)20-8-12(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).

What are the key properties of 2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 295.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115391879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).