7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C₉H₁₁N₅O₃ — CID 106673245

About 7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 106673245) has the molecular formula C₉H₁₁N₅O₃ and a molecular weight of 237.22 g/mol. Its IUPAC name is 7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

• Compound Name: 7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• PubChem CID: 106673245
• Molecular Formula: C₉H₁₁N₅O₃
• Molecular Weight: 237.22 g/mol
• Exact Mass: 237.09
• IUPAC Name: 7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• SMILES: O=c1[nH]nc2cc(N3CC(O)C(O)C3)ncn12
• InChI: InChI=1S/C9H11N5O3/c15-5-2-13(3-6(5)16)7-1-8-11-12-9(17)14(8)4-10-7/h1,4-6,15-16H,2-3H2,(H,12,17)
• InChIKey: KGPDMDNUVXIBTO-UHFFFAOYSA-N
• XLogP: -2.04
• TPSA: 106.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	237.22
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The IUPAC name of 7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 106673245) is 7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

What is the SMILES notation for 7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The canonical SMILES for 7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(N3CC(O)C(O)C3)ncn12.

What is the InChIKey of 7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The InChIKey is KGPDMDNUVXIBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c15-5-2-13(3-6(5)16)7-1-8-11-12-9(17)14(8)4-10-7/h1,4-6,15-16H,2-3H2,(H,12,17).

What are the key properties of 7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 237.22 g/mol, XLogP of -2.04, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 106673245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106673245 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.