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

C22H21ClN4O2S2 — CID 17434777

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

2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 17434777) has the molecular formula C22H21ClN4O2S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 17434777
• Molecular Formula: C22H21ClN4O2S2
• Molecular Weight: 473.02 g/mol
• Exact Mass: 472.08
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1
• InChI: InChI=1S/C22H21ClN4O2S2/c1-2-26(14-19-6-4-12-30-19)20(28)15-31-22-25-24-21(16-7-9-17(23)10-8-16)27(22)13-18-5-3-11-29-18/h3-12H,2,13-15H2,1H3
• InChIKey: ZHWAHYGYJZZAAF-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 64.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.02
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide (CID 17434777) is 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide is CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1.

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

The InChIKey is ZHWAHYGYJZZAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S2/c1-2-26(14-19-6-4-12-30-19)20(28)15-31-22-25-24-21(16-7-9-17(23)10-8-16)27(22)13-18-5-3-11-29-18/h3-12H,2,13-15H2,1H3.

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

2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 473.02 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 17434777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).