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

C10H13N5O2 — CID 66281957

IUPAC7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N3CCCC3CO)ncn12
InChIInChI=1S/C10H13N5O2/c16-5-7-2-1-3-14(7)8-4-9-12-13-10(17)15(9)6-11-8/h4,6-7,16H,1-3,5H2,(H,13,17)
InChIKeyIJBHCOIABAZRSS-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.62
Rot. Bonds2

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

7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281957) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281957
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N3CCCC3CO)ncn12
InChIInChI=1S/C10H13N5O2/c16-5-7-2-1-3-14(7)8-4-9-12-13-10(17)15(9)6-11-8/h4,6-7,16H,1-3,5H2,(H,13,17)
InChIKeyIJBHCOIABAZRSS-UHFFFAOYSA-N
XLogP-0.62
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281957) is 7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(N3CCCC3CO)ncn12.
What is the InChIKey of 7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is IJBHCOIABAZRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c16-5-7-2-1-3-14(7)8-4-9-12-13-10(17)15(9)6-11-8/h4,6-7,16H,1-3,5H2,(H,13,17).
What are the key properties of 7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 235.25 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).