2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C25H18N4O4S — CID 118478257

About 2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478257) has the molecular formula C25H18N4O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 118478257
• Molecular Formula: C25H18N4O4S
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.10
• IUPAC Name: 2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: O=C(O)CSc1n[nH]c(-c2cc(NC(=O)c3ccco3)cc(-c3ccc4ccccc4c3)c2)n1
• InChI: InChI=1S/C25H18N4O4S/c30-22(31)14-34-25-27-23(28-29-25)19-11-18(17-8-7-15-4-1-2-5-16(15)10-17)12-20(13-19)26-24(32)21-6-3-9-33-21/h1-13H,14H2,(H,26,32)(H,30,31)(H,27,28,29)
• InChIKey: ONSIQTLTMXWJMC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 121.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478257) is 2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

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

The canonical SMILES for 2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cc(NC(=O)c3ccco3)cc(-c3ccc4ccccc4c3)c2)n1.

What is the InChIKey of 2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is ONSIQTLTMXWJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4S/c30-22(31)14-34-25-27-23(28-29-25)19-11-18(17-8-7-15-4-1-2-5-16(15)10-17)12-20(13-19)26-24(32)21-6-3-9-33-21/h1-13H,14H2,(H,26,32)(H,30,31)(H,27,28,29).

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

2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 470.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).