2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide

C18H21N5O2S — CID 646603

About 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide

2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide (PubChem CID 646603) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
• PubChem CID: 646603
• Molecular Formula: C18H21N5O2S
• Molecular Weight: 371.47 g/mol
• Exact Mass: 371.14
• IUPAC Name: 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
• SMILES: CCCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1
• InChI: InChI=1S/C18H21N5O2S/c1-3-4-10-23-17(14-8-6-11-25-14)21-22-18(23)26-12-16(24)20-15-9-5-7-13(2)19-15/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,20,24)
• InChIKey: BPAUOHPGNVKJKX-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.47
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?

The IUPAC name of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide (CID 646603) is 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide.

What is the SMILES notation for 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?

The canonical SMILES for 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide is CCCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1.

What is the InChIKey of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?

The InChIKey is BPAUOHPGNVKJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-3-4-10-23-17(14-8-6-11-25-14)21-22-18(23)26-12-16(24)20-15-9-5-7-13(2)19-15/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,20,24).

What are the key properties of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?

2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide has a molecular weight of 371.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 646603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).