[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H16ClN5O3 — CID 43065153

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 43065153) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 43065153
• Molecular Formula: C17H16ClN5O3
• Molecular Weight: 373.80 g/mol
• Exact Mass: 373.09
• IUPAC Name: [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCc1c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cnc2ncnn12
• InChI: InChI=1S/C17H16ClN5O3/c1-2-14-13(8-20-17-21-10-22-23(14)17)16(25)26-9-15(24)19-7-11-3-5-12(18)6-4-11/h3-6,8,10H,2,7,9H2,1H3,(H,19,24)
• InChIKey: HUWKUDKFYGMAEO-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.80
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 43065153) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCc1c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cnc2ncnn12.

What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is HUWKUDKFYGMAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c1-2-14-13(8-20-17-21-10-22-23(14)17)16(25)26-9-15(24)19-7-11-3-5-12(18)6-4-11/h3-6,8,10H,2,7,9H2,1H3,(H,19,24).

What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 373.80 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 43065153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).