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

C17H14N4O2 — CID 2972429

IUPAC4-(5-phenyl-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(-c2ccccc2)n1
InChIInChI=1S/C17H14N4O2/c22-15-12-10-6-7-11(8-10)13(12)16(23)21(15)17-18-14(19-20-17)9-4-2-1-3-5-9/h1-7,10-13H,8H2,(H,18,19,20)
InChIKeyNQUIAPOZNBJGAP-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.78
Rot. Bonds2

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

4-(5-phenyl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2972429) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-(5-phenyl-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-phenyl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2972429
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC Name4-(5-phenyl-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(-c2ccccc2)n1
InChIInChI=1S/C17H14N4O2/c22-15-12-10-6-7-11(8-10)13(12)16(23)21(15)17-18-14(19-20-17)9-4-2-1-3-5-9/h1-7,10-13H,8H2,(H,18,19,20)
InChIKeyNQUIAPOZNBJGAP-UHFFFAOYSA-N
XLogP1.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2946732
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2974760
2-(3-benzyl-1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2975791
2-(5-Phenyl-4h-1,2,4-triazol-3-yl)-1h-isoindole-1,3(2h)-dione
CID 155919964
2-[5-(2-Methylphenyl)-4h-1,2,4-triazol-3-yl]-1h-isoindole-1,3(2h)-dione
CID 155919976
(1S,7R)-2-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 50967398
(1S,2R,6S,7R)-4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7335408
methane;2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 161204694
methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 161315204
(3aS,7aR)-2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 975157
(3aS,7aS)-2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 975158
(3aR,7aR)-2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 975159

Frequently Asked Questions

What is the IUPAC name of 4-(5-phenyl-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-phenyl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2972429) is 4-(5-phenyl-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-phenyl-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-phenyl-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(-c2ccccc2)n1.
What is the InChIKey of 4-(5-phenyl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is NQUIAPOZNBJGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c22-15-12-10-6-7-11(8-10)13(12)16(23)21(15)17-18-14(19-20-17)9-4-2-1-3-5-9/h1-7,10-13H,8H2,(H,18,19,20).
What are the key properties of 4-(5-phenyl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(5-phenyl-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 306.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenyl-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 2972429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).