2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide

C17H17FN6O2S — CID 7558837

About 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide

2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 7558837) has the molecular formula C17H17FN6O2S and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
• PubChem CID: 7558837
• Molecular Formula: C17H17FN6O2S
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.11
• IUPAC Name: 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
• SMILES: Cc1cc(C)n2c(SCC(=O)NCC(=O)Nc3ccc(F)cc3)nnc2n1
• InChI: InChI=1S/C17H17FN6O2S/c1-10-7-11(2)24-16(20-10)22-23-17(24)27-9-15(26)19-8-14(25)21-13-5-3-12(18)4-6-13/h3-7H,8-9H2,1-2H3,(H,19,26)(H,21,25)
• InChIKey: DPWFJYBSZMPDPB-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.43
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide (CID 7558837) is 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide is Cc1cc(C)n2c(SCC(=O)NCC(=O)Nc3ccc(F)cc3)nnc2n1.

What is the InChIKey of 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide?

The InChIKey is DPWFJYBSZMPDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2S/c1-10-7-11(2)24-16(20-10)22-23-17(24)27-9-15(26)19-8-14(25)21-13-5-3-12(18)4-6-13/h3-7H,8-9H2,1-2H3,(H,19,26)(H,21,25).

What are the key properties of 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide?

2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 388.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 7558837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).