2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

C15H14F3N5O2S2 — CID 86979210

About 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 86979210) has the molecular formula C15H14F3N5O2S2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 86979210
• Molecular Formula: C15H14F3N5O2S2
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.05
• IUPAC Name: 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(C)n1cnnc1SCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
• InChI: InChI=1S/C15H14F3N5O2S2/c1-8(2)23-7-19-22-14(23)26-6-12(24)21-13-20-10-4-3-9(5-11(10)27-13)25-15(16,17)18/h3-5,7-8H,6H2,1-2H3,(H,20,21,24)
• InChIKey: NCAULOSVMLJBMR-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 86979210) is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is CC(C)n1cnnc1SCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.

What is the InChIKey of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is NCAULOSVMLJBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2S2/c1-8(2)23-7-19-22-14(23)26-6-12(24)21-13-20-10-4-3-9(5-11(10)27-13)25-15(16,17)18/h3-5,7-8H,6H2,1-2H3,(H,20,21,24).

What are the key properties of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 417.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 86979210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).