N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide

C21H21Cl2N5OS — CID 2430999

About N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide

N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (PubChem CID 2430999) has the molecular formula C21H21Cl2N5OS and a molecular weight of 462.41 g/mol. Its IUPAC name is N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
• PubChem CID: 2430999
• Molecular Formula: C21H21Cl2N5OS
• Molecular Weight: 462.41 g/mol
• Exact Mass: 461.08
• IUPAC Name: N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
• SMILES: CCC[C@@H](CNC(=O)CSc1n[nH]c2nc3ccccc3n12)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H21Cl2N5OS/c1-2-5-13(15-9-8-14(22)10-16(15)23)11-24-19(29)12-30-21-27-26-20-25-17-6-3-4-7-18(17)28(20)21/h3-4,6-10,13H,2,5,11-12H2,1H3,(H,24,29)(H,25,26)/t13-/m0/s1
• InChIKey: GRMVSNRTADBVNK-ZDUSSCGKSA-N
• XLogP: 5.31
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?

The IUPAC name of N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (CID 2430999) is N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.

What is the SMILES notation for N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?

The canonical SMILES for N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is CCC[C@@H](CNC(=O)CSc1n[nH]c2nc3ccccc3n12)c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?

The InChIKey is GRMVSNRTADBVNK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21Cl2N5OS/c1-2-5-13(15-9-8-14(22)10-16(15)23)11-24-19(29)12-30-21-27-26-20-25-17-6-3-4-7-18(17)28(20)21/h3-4,6-10,13H,2,5,11-12H2,1H3,(H,24,29)(H,25,26)/t13-/m0/s1.

What are the key properties of N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?

N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide has a molecular weight of 462.41 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 2430999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).