5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C16H18N6O2S — CID 136777716

About 5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136777716) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136777716
• Molecular Formula: C16H18N6O2S
• Molecular Weight: 358.43 g/mol
• Exact Mass: 358.12
• IUPAC Name: 5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1nc2c(nnn2C[C@@H]2CCCN(C(=O)c3cccs3)C2)c(=O)[nH]1
• InChI: InChI=1S/C16H18N6O2S/c1-10-17-14-13(15(23)18-10)19-20-22(14)9-11-4-2-6-21(8-11)16(24)12-5-3-7-25-12/h3,5,7,11H,2,4,6,8-9H2,1H3,(H,17,18,23)/t11-/m1/s1
• InChIKey: LDYMVACRWNGRFJ-LLVKDONJSA-N
• XLogP: 1.44
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.43
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136777716) is 5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1nc2c(nnn2C[C@@H]2CCCN(C(=O)c3cccs3)C2)c(=O)[nH]1.

What is the InChIKey of 5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is LDYMVACRWNGRFJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-10-17-14-13(15(23)18-10)19-20-22(14)9-11-4-2-6-21(8-11)16(24)12-5-3-7-25-12/h3,5,7,11H,2,4,6,8-9H2,1H3,(H,17,18,23)/t11-/m1/s1.

What are the key properties of 5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 358.43 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136777716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).