3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C21H20N6O3 — CID 135624190

About 3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135624190) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135624190
• Molecular Formula: C21H20N6O3
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.16
• IUPAC Name: 3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: O=C(c1ccco1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1
• InChI: InChI=1S/C21H20N6O3/c28-20-17-19(27(25-24-17)12-14-6-2-1-3-7-14)22-18(23-20)15-8-4-10-26(13-15)21(29)16-9-5-11-30-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,22,23,28)/t15-/m0/s1
• InChIKey: SJXISQITCQSALZ-HNNXBMFYSA-N
• XLogP: 2.18
• TPSA: 109.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135624190) is 3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1ccco1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1.

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

The InChIKey is SJXISQITCQSALZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N6O3/c28-20-17-19(27(25-24-17)12-14-6-2-1-3-7-14)22-18(23-20)15-8-4-10-26(13-15)21(29)16-9-5-11-30-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,22,23,28)/t15-/m0/s1.

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

3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 404.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135624190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).