2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide

C25H27N5O2 — CID 95062302

About 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide

2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide (PubChem CID 95062302) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide
• PubChem CID: 95062302
• Molecular Formula: C25H27N5O2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.22
• IUPAC Name: 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide
• SMILES: CC[C@H](C)NC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O
• InChI: InChI=1S/C25H27N5O2/c1-4-17(2)26-22(31)15-21-18(3)29(16-19-11-7-5-8-12-19)25-27-23(28-30(25)24(21)32)20-13-9-6-10-14-20/h5-14,17H,4,15-16H2,1-3H3,(H,26,31)/t17-/m0/s1
• InChIKey: QNWQMQJNLNIRFY-KRWDZBQOSA-N
• XLogP: 3.37
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide?

The IUPAC name of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide (CID 95062302) is 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide.

What is the SMILES notation for 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide?

The canonical SMILES for 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide is CC[C@H](C)NC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O.

What is the InChIKey of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide?

The InChIKey is QNWQMQJNLNIRFY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-4-17(2)26-22(31)15-21-18(3)29(16-19-11-7-5-8-12-19)25-27-23(28-30(25)24(21)32)20-13-9-6-10-14-20/h5-14,17H,4,15-16H2,1-3H3,(H,26,31)/t17-/m0/s1.

What are the key properties of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide?

2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide has a molecular weight of 429.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide is sourced from PubChem (CID 95062302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).