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

C25H21N5O2S — CID 118478229

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

2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478229) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 118478229
• Molecular Formula: C25H21N5O2S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.14
• IUPAC Name: 2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: Cc1nn(C)cc1-c1cc(-c2ccc3ccccc3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
• InChI: InChI=1S/C25H21N5O2S/c1-15-22(13-30(2)29-15)20-10-19(18-8-7-16-5-3-4-6-17(16)9-18)11-21(12-20)24-26-25(28-27-24)33-14-23(31)32/h3-13H,14H2,1-2H3,(H,31,32)(H,26,27,28)
• InChIKey: WUOKJVPYNPUIAN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478229) is 2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

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

The canonical SMILES for 2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nn(C)cc1-c1cc(-c2ccc3ccccc3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1.

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

The InChIKey is WUOKJVPYNPUIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-15-22(13-30(2)29-15)20-10-19(18-8-7-16-5-3-4-6-17(16)9-18)11-21(12-20)24-26-25(28-27-24)33-14-23(31)32/h3-13H,14H2,1-2H3,(H,31,32)(H,26,27,28).

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

2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 455.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).