methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate

C16H16N4O3 — CID 3301487

About methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate

methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate (PubChem CID 3301487) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate.

Molecular Properties

• Compound Name: methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
• PubChem CID: 3301487
• Molecular Formula: C16H16N4O3
• Molecular Weight: 312.33 g/mol
• Exact Mass: 312.12
• IUPAC Name: methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
• SMILES: COC(=O)c1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1
• InChI: InChI=1S/C16H16N4O3/c1-9-13(10(2)21)14(20-16(19-9)17-8-18-20)11-4-6-12(7-5-11)15(22)23-3/h4-8,14H,1-3H3,(H,17,18,19)
• InChIKey: CHNSSRQLDXWSPL-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.33
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate?

The IUPAC name of methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate (CID 3301487) is methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate.

What is the SMILES notation for methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate?

The canonical SMILES for methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate is COC(=O)c1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1.

What is the InChIKey of methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate?

The InChIKey is CHNSSRQLDXWSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-9-13(10(2)21)14(20-16(19-9)17-8-18-20)11-4-6-12(7-5-11)15(22)23-3/h4-8,14H,1-3H3,(H,17,18,19).

What are the key properties of methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate?

methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate has a molecular weight of 312.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate is sourced from PubChem (CID 3301487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).