2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

C18H16Cl2FN5O2S — CID 24814361

About 2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 24814361) has the molecular formula C18H16Cl2FN5O2S and a molecular weight of 456.33 g/mol. Its IUPAC name is 2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 24814361
• Molecular Formula: C18H16Cl2FN5O2S
• Molecular Weight: 456.33 g/mol
• Exact Mass: 455.04
• IUPAC Name: 2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)cc1
• InChI: InChI=1S/C18H16Cl2FN5O2S/c1-2-28-11-5-3-10(4-6-11)23-16(27)9-29-18-25-24-17(26(18)22)12-7-15(21)14(20)8-13(12)19/h3-8H,2,9,22H2,1H3,(H,23,27)
• InChIKey: ROEMIUSYSZDAFU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.33
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 24814361) is 2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)cc1.

What is the InChIKey of 2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is ROEMIUSYSZDAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN5O2S/c1-2-28-11-5-3-10(4-6-11)23-16(27)9-29-18-25-24-17(26(18)22)12-7-15(21)14(20)8-13(12)19/h3-8H,2,9,22H2,1H3,(H,23,27).

What are the key properties of 2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?

2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 456.33 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(2,4-dichloro-5-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 24814361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).