[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C16H13ClFN5O3 — CID 4040230

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4040230) has the molecular formula C16H13ClFN5O3 and a molecular weight of 377.76 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 4040230
• Molecular Formula: C16H13ClFN5O3
• Molecular Weight: 377.76 g/mol
• Exact Mass: 377.07
• IUPAC Name: [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(Cl)cc3F)nc2n1
• InChI: InChI=1S/C16H13ClFN5O3/c1-8-5-9(2)23-16(19-8)21-14(22-23)15(25)26-7-13(24)20-12-4-3-10(17)6-11(12)18/h3-6H,7H2,1-2H3,(H,20,24)
• InChIKey: ZBYFLYAUVVIRMR-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.76
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 4040230) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(Cl)cc3F)nc2n1.

What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is ZBYFLYAUVVIRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O3/c1-8-5-9(2)23-16(19-8)21-14(22-23)15(25)26-7-13(24)20-12-4-3-10(17)6-11(12)18/h3-6H,7H2,1-2H3,(H,20,24).

What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 377.76 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4040230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).