7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C9H9N7O2 — CID 106403983

IUPAC7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCCc3ncno3)ncn12
InChIInChI=1S/C9H9N7O2/c17-9-15-14-7-3-6(12-5-16(7)9)10-2-1-8-11-4-13-18-8/h3-5,10H,1-2H2,(H,15,17)
InChIKeyRLFFZBNCZVPFKG-UHFFFAOYSA-N
MW247.22 g/mol
LogP-0.54
Rot. Bonds4

About 7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 106403983) has the molecular formula C9H9N7O2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID106403983
Molecular FormulaC9H9N7O2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCCc3ncno3)ncn12
InChIInChI=1S/C9H9N7O2/c17-9-15-14-7-3-6(12-5-16(7)9)10-2-1-8-11-4-13-18-8/h3-5,10H,1-2H2,(H,15,17)
InChIKeyRLFFZBNCZVPFKG-UHFFFAOYSA-N
XLogP-0.54
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 106403983) is 7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(NCCc3ncno3)ncn12.
What is the InChIKey of 7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is RLFFZBNCZVPFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N7O2/c17-9-15-14-7-3-6(12-5-16(7)9)10-2-1-8-11-4-13-18-8/h3-5,10H,1-2H2,(H,15,17).
What are the key properties of 7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 247.22 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 106403983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).