2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide

C21H24ClN5O2S — CID 19732704

About 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide

2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (PubChem CID 19732704) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
• PubChem CID: 19732704
• Molecular Formula: C21H24ClN5O2S
• Molecular Weight: 445.98 g/mol
• Exact Mass: 445.13
• IUPAC Name: 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
• SMILES: CCCCOc1ccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2CC)cc1
• InChI: InChI=1S/C21H24ClN5O2S/c1-3-5-13-29-16-10-8-15(9-11-16)20-25-26-21(27(20)4-2)30-14-18(28)24-17-7-6-12-23-19(17)22/h6-12H,3-5,13-14H2,1-2H3,(H,24,28)
• InChIKey: REQFDMLLGOZAPY-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.98
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?

The IUPAC name of 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (CID 19732704) is 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide.

What is the SMILES notation for 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?

The canonical SMILES for 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is CCCCOc1ccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2CC)cc1.

What is the InChIKey of 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?

The InChIKey is REQFDMLLGOZAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c1-3-5-13-29-16-10-8-15(9-11-16)20-25-26-21(27(20)4-2)30-14-18(28)24-17-7-6-12-23-19(17)22/h6-12H,3-5,13-14H2,1-2H3,(H,24,28).

What are the key properties of 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?

2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide has a molecular weight of 445.98 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 19732704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).