4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H12N4O3 — CID 2972616

IUPAC4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C15H12N4O3/c20-13-10-7-3-4-8(6-7)11(10)14(21)19(13)15-16-12(17-18-15)9-2-1-5-22-9/h1-5,7-8,10-11H,6H2,(H,16,17,18)
InChIKeyJMUYTJZYMHCYCC-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.38
Rot. Bonds2

About 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2972616) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2972616
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C15H12N4O3/c20-13-10-7-3-4-8(6-7)11(10)14(21)19(13)15-16-12(17-18-15)9-2-1-5-22-9/h1-5,7-8,10-11H,6H2,(H,16,17,18)
InChIKeyJMUYTJZYMHCYCC-UHFFFAOYSA-N
XLogP1.38
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 899239
4-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4003638
2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
CID 975179
(1S,2S,6R,7R)-4-[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 997991
(1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99721305
(1S,2S,6R,7S)-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575713
(1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91653706
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
furan-2-ylmethyl 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7098385
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776

Frequently Asked Questions

What is the IUPAC name of 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2972616) is 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2ccco2)n1.
What is the InChIKey of 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JMUYTJZYMHCYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-13-10-7-3-4-8(6-7)11(10)14(21)19(13)15-16-12(17-18-15)9-2-1-5-22-9/h1-5,7-8,10-11H,6H2,(H,16,17,18).
What are the key properties of 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 296.29 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2972616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).