N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide

C26H21N7OS — CID 4538606

About N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide

N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (PubChem CID 4538606) has the molecular formula C26H21N7OS and a molecular weight of 479.57 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
• PubChem CID: 4538606
• Molecular Formula: C26H21N7OS
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.15
• IUPAC Name: N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
• SMILES: Cc1ccc(-c2cc(NC(=O)CSc3n[nH]c4nc5ccccc5n34)n(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C26H21N7OS/c1-17-11-13-18(14-12-17)21-15-23(33(31-21)19-7-3-2-4-8-19)28-24(34)16-35-26-30-29-25-27-20-9-5-6-10-22(20)32(25)26/h2-15H,16H2,1H3,(H,27,29)(H,28,34)
• InChIKey: NRNXUMWASXUBAJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 92.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?

The IUPAC name of N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (CID 4538606) is N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.

What is the SMILES notation for N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?

The canonical SMILES for N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is Cc1ccc(-c2cc(NC(=O)CSc3n[nH]c4nc5ccccc5n34)n(-c3ccccc3)n2)cc1.

What is the InChIKey of N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?

The InChIKey is NRNXUMWASXUBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7OS/c1-17-11-13-18(14-12-17)21-15-23(33(31-21)19-7-3-2-4-8-19)28-24(34)16-35-26-30-29-25-27-20-9-5-6-10-22(20)32(25)26/h2-15H,16H2,1H3,(H,27,29)(H,28,34).

What are the key properties of N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?

N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide has a molecular weight of 479.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 4538606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).