3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one

C9H15N5O — CID 136758252

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(N2CCCC3CNCC32)[nH]1
InChIInChI=1S/C9H15N5O/c15-9-11-8(12-13-9)14-3-1-2-6-4-10-5-7(6)14/h6-7,10H,1-5H2,(H2,11,12,13,15)
InChIKeyPZEODVLTFFJSSS-UHFFFAOYSA-N
MW209.25 g/mol
LogP-0.71
Rot. Bonds1

About 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136758252) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136758252
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(N2CCCC3CNCC32)[nH]1
InChIInChI=1S/C9H15N5O/c15-9-11-8(12-13-9)14-3-1-2-6-4-10-5-7(6)14/h6-7,10H,1-5H2,(H2,11,12,13,15)
InChIKeyPZEODVLTFFJSSS-UHFFFAOYSA-N
XLogP-0.71
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136758252) is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(N2CCCC3CNCC32)[nH]1.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PZEODVLTFFJSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O/c15-9-11-8(12-13-9)14-3-1-2-6-4-10-5-7(6)14/h6-7,10H,1-5H2,(H2,11,12,13,15).
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 209.25 g/mol, XLogP of -0.71, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136758252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).