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

C16H13Cl2N5O3 — CID 4690962

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

[2-(2,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4690962) has the molecular formula C16H13Cl2N5O3 and a molecular weight of 394.22 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-(2,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 4690962
• Molecular Formula: C16H13Cl2N5O3
• Molecular Weight: 394.22 g/mol
• Exact Mass: 393.04
• IUPAC Name: [2-(2,4-dichloroanilino)-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)cc3Cl)nc2n1
• InChI: InChI=1S/C16H13Cl2N5O3/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: QQZIBZSFSIJSBH-UHFFFAOYSA-N
• XLogP: 2.84
• 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	394.22
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 4690962) is [2-(2,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

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

The canonical SMILES for [2-(2,4-dichloroanilino)-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)cc3Cl)nc2n1.

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

The InChIKey is QQZIBZSFSIJSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O3/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-(2,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

[2-(2,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 394.22 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4690962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).