2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide

C17H24F2N6OS — CID 5241737

About 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide

2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 5241737) has the molecular formula C17H24F2N6OS and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
• PubChem CID: 5241737
• Molecular Formula: C17H24F2N6OS
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.17
• IUPAC Name: 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
• SMILES: Cc1cc(C(F)F)nn1Cc1nnc(SCC(=O)NCC(C)C)n1C1CC1
• InChI: InChI=1S/C17H24F2N6OS/c1-10(2)7-20-15(26)9-27-17-22-21-14(25(17)12-4-5-12)8-24-11(3)6-13(23-24)16(18)19/h6,10,12,16H,4-5,7-9H2,1-3H3,(H,20,26)
• InChIKey: MQXCTOZDZISOJR-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 5241737) is 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

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

The canonical SMILES for 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide is Cc1cc(C(F)F)nn1Cc1nnc(SCC(=O)NCC(C)C)n1C1CC1.

What is the InChIKey of 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?

The InChIKey is MQXCTOZDZISOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N6OS/c1-10(2)7-20-15(26)9-27-17-22-21-14(25(17)12-4-5-12)8-24-11(3)6-13(23-24)16(18)19/h6,10,12,16H,4-5,7-9H2,1-3H3,(H,20,26).

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

2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 398.48 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 5241737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).