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

C14H10BrN5O2S2 — CID 19724674

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

2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide (PubChem CID 19724674) has the molecular formula C14H10BrN5O2S2 and a molecular weight of 424.31 g/mol. Its IUPAC name is 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
• PubChem CID: 19724674
• Molecular Formula: C14H10BrN5O2S2
• Molecular Weight: 424.31 g/mol
• Exact Mass: 422.95
• IUPAC Name: 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
• SMILES: Cn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccc(Br)o1
• InChI: InChI=1S/C14H10BrN5O2S2/c1-20-12(9-2-3-10(15)22-9)18-19-14(20)24-7-11(21)17-13-8(6-16)4-5-23-13/h2-5H,7H2,1H3,(H,17,21)
• InChIKey: MOFKKFAGKXCSIU-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 96.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.31
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide (CID 19724674) is 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide.

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

The canonical SMILES for 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide is Cn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccc(Br)o1.

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

The InChIKey is MOFKKFAGKXCSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5O2S2/c1-20-12(9-2-3-10(15)22-9)18-19-14(20)24-7-11(21)17-13-8(6-16)4-5-23-13/h2-5H,7H2,1H3,(H,17,21).

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

2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide has a molecular weight of 424.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide is sourced from PubChem (CID 19724674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).