ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate

C17H19N5O3 — CID 23610612

About ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate

ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate (PubChem CID 23610612) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
• PubChem CID: 23610612
• Molecular Formula: C17H19N5O3
• Molecular Weight: 341.37 g/mol
• Exact Mass: 341.15
• IUPAC Name: ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
• SMILES: CCOC(=O)Cc1cc(=O)n2[nH]c(NCc3ccc(C)cc3)nc2n1
• InChI: InChI=1S/C17H19N5O3/c1-3-25-15(24)9-13-8-14(23)22-17(19-13)20-16(21-22)18-10-12-6-4-11(2)5-7-12/h4-8H,3,9-10H2,1-2H3,(H2,18,19,20,21)
• InChIKey: CFJSDSVVPKEBNC-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.37
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate?

The IUPAC name of ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate (CID 23610612) is ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate?

The canonical SMILES for ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate is CCOC(=O)Cc1cc(=O)n2[nH]c(NCc3ccc(C)cc3)nc2n1.

What is the InChIKey of ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate?

The InChIKey is CFJSDSVVPKEBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-3-25-15(24)9-13-8-14(23)22-17(19-13)20-16(21-22)18-10-12-6-4-11(2)5-7-12/h4-8H,3,9-10H2,1-2H3,(H2,18,19,20,21).

What are the key properties of ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate?

ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate has a molecular weight of 341.37 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate is sourced from PubChem (CID 23610612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).