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

C19H18N4O2 — CID 2974760

IUPAC4-[5-(2-phenylethyl)-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(CCc2ccccc2)n1
InChIInChI=1S/C19H18N4O2/c24-17-15-12-7-8-13(10-12)16(15)18(25)23(17)19-20-14(21-22-19)9-6-11-4-2-1-3-5-11/h1-5,7-8,12-13,15-16H,6,9-10H2,(H,20,21,22)
InChIKeyDQHOZROFUZRKCF-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.90
Rot. Bonds4

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

4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2974760) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[5-(2-phenylethyl)-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-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2974760
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name4-[5-(2-phenylethyl)-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(CCc2ccccc2)n1
InChIInChI=1S/C19H18N4O2/c24-17-15-12-7-8-13(10-12)16(15)18(25)23(17)19-20-14(21-22-19)9-6-11-4-2-1-3-5-11/h1-5,7-8,12-13,15-16H,6,9-10H2,(H,20,21,22)
InChIKeyDQHOZROFUZRKCF-UHFFFAOYSA-N
XLogP1.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-phenylethyl)-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-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2974760) is 4-[5-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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(CCc2ccccc2)n1.
What is the InChIKey of 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DQHOZROFUZRKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-17-15-12-7-8-13(10-12)16(15)18(25)23(17)19-20-14(21-22-19)9-6-11-4-2-1-3-5-11/h1-5,7-8,12-13,15-16H,6,9-10H2,(H,20,21,22).
What are the key properties of 4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[5-(2-phenylethyl)-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 334.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-phenylethyl)-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 2974760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).