2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide

C17H19ClN6O2S — CID 24686484

About 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide

2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide (PubChem CID 24686484) has the molecular formula C17H19ClN6O2S and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
• PubChem CID: 24686484
• Molecular Formula: C17H19ClN6O2S
• Molecular Weight: 406.90 g/mol
• Exact Mass: 406.10
• IUPAC Name: 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
• SMILES: Cc1cc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)n(C)n1
• InChI: InChI=1S/C17H19ClN6O2S/c1-11-8-14(24(3)22-11)19-16(25)10-27-17-21-20-15(23(17)2)9-26-13-7-5-4-6-12(13)18/h4-8H,9-10H2,1-3H3,(H,19,25)
• InChIKey: KCAVZUKWXOYXMO-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.90
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide?

The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide (CID 24686484) is 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide.

What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide?

The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)n(C)n1.

What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide?

The InChIKey is KCAVZUKWXOYXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O2S/c1-11-8-14(24(3)22-11)19-16(25)10-27-17-21-20-15(23(17)2)9-26-13-7-5-4-6-12(13)18/h4-8H,9-10H2,1-3H3,(H,19,25).

What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide?

2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide has a molecular weight of 406.90 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide is sourced from PubChem (CID 24686484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).