2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide

C21H21N5O2S2 — CID 112812136

About 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 112812136) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 112812136
• Molecular Formula: C21H21N5O2S2
• Molecular Weight: 439.57 g/mol
• Exact Mass: 439.11
• IUPAC Name: 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CCn1c(SCC(=O)N(Cc2cccnc2)Cc2ccco2)nnc1-c1cccs1
• InChI: InChI=1S/C21H21N5O2S2/c1-2-26-20(18-8-5-11-29-18)23-24-21(26)30-15-19(27)25(14-17-7-4-10-28-17)13-16-6-3-9-22-12-16/h3-12H,2,13-15H2,1H3
• InChIKey: YUXVPVGWEPIPII-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 77.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.57
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide (CID 112812136) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide is CCn1c(SCC(=O)N(Cc2cccnc2)Cc2ccco2)nnc1-c1cccs1.

What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is YUXVPVGWEPIPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-2-26-20(18-8-5-11-29-18)23-24-21(26)30-15-19(27)25(14-17-7-4-10-28-17)13-16-6-3-9-22-12-16/h3-12H,2,13-15H2,1H3.

What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 439.57 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 112812136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).