1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide

C21H21ClFN5O2 — CID 53366278

About 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide

1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53366278) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
• PubChem CID: 53366278
• Molecular Formula: C21H21ClFN5O2
• Molecular Weight: 429.88 g/mol
• Exact Mass: 429.14
• IUPAC Name: 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
• SMILES: Cc1ccc(F)cc1NC(=O)c1nnn(CC(=O)NCCc2ccc(Cl)cc2)c1C
• InChI: InChI=1S/C21H21ClFN5O2/c1-13-3-8-17(23)11-18(13)25-21(30)20-14(2)28(27-26-20)12-19(29)24-10-9-15-4-6-16(22)7-5-15/h3-8,11H,9-10,12H2,1-2H3,(H,24,29)(H,25,30)
• InChIKey: RULNAGBONYAYOK-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.88
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide?

The IUPAC name of 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide (CID 53366278) is 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide.

What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide?

The canonical SMILES for 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(F)cc1NC(=O)c1nnn(CC(=O)NCCc2ccc(Cl)cc2)c1C.

What is the InChIKey of 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide?

The InChIKey is RULNAGBONYAYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-13-3-8-17(23)11-18(13)25-21(30)20-14(2)28(27-26-20)12-19(29)24-10-9-15-4-6-16(22)7-5-15/h3-8,11H,9-10,12H2,1-2H3,(H,24,29)(H,25,30).

What are the key properties of 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide?

1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 429.88 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53366278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).