3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one

C15H11N3O — CID 677906

IUPAC3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one
SMILESO=C1CCc2nnc(-c3cccc4ccccc34)n21
InChIInChI=1S/C15H11N3O/c19-14-9-8-13-16-17-15(18(13)14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2
InChIKeyDHMGKYYKKXYTCJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.68
Rot. Bonds1

About 3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one

3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one (PubChem CID 677906) has the molecular formula C15H11N3O and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one.

Molecular Properties

Compound Name3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one
PubChem CID677906
Molecular FormulaC15H11N3O
Molecular Weight249.27 g/mol
Exact Mass249.09
IUPAC Name3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one
SMILESO=C1CCc2nnc(-c3cccc4ccccc34)n21
InChIInChI=1S/C15H11N3O/c19-14-9-8-13-16-17-15(18(13)14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2
InChIKeyDHMGKYYKKXYTCJ-UHFFFAOYSA-N
XLogP2.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one?
The IUPAC name of 3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one (CID 677906) is 3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one.
What is the SMILES notation for 3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one?
The canonical SMILES for 3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one is O=C1CCc2nnc(-c3cccc4ccccc34)n21.
What is the InChIKey of 3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one?
The InChIKey is DHMGKYYKKXYTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O/c19-14-9-8-13-16-17-15(18(13)14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2.
What are the key properties of 3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one?
3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one has a molecular weight of 249.27 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-5-one is sourced from PubChem (CID 677906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).