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

C21H19ClN6O2S — CID 135875388

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

3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135875388) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135875388
• Molecular Formula: C21H19ClN6O2S
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.10
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: O=C(c1cccs1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1
• InChI: InChI=1S/C21H19ClN6O2S/c22-15-7-2-1-5-13(15)12-28-19-17(25-26-28)20(29)24-18(23-19)14-6-3-9-27(11-14)21(30)16-8-4-10-31-16/h1-2,4-5,7-8,10,14H,3,6,9,11-12H2,(H,23,24,29)/t14-/m1/s1
• InChIKey: CTHQZXFCUFLJNH-CQSZACIVSA-N
• XLogP: 3.30
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135875388) is 3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1cccs1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1.

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

The InChIKey is CTHQZXFCUFLJNH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c22-15-7-2-1-5-13(15)12-28-19-17(25-26-28)20(29)24-18(23-19)14-6-3-9-27(11-14)21(30)16-8-4-10-31-16/h1-2,4-5,7-8,10,14H,3,6,9,11-12H2,(H,23,24,29)/t14-/m1/s1.

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

3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 454.94 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135875388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).