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

C18H16N4O3 — CID 4003638

IUPAC4-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(-c2nc(N3C(=O)C4C5C=CC(C5)C4C3=O)n[nH]2)cc1
InChIInChI=1S/C18H16N4O3/c1-25-12-6-4-9(5-7-12)15-19-18(21-20-15)22-16(23)13-10-2-3-11(8-10)14(13)17(22)24/h2-7,10-11,13-14H,8H2,1H3,(H,19,20,21)
InChIKeyHBZQDSXROFFPBP-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.79
Rot. Bonds3

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

4-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 4003638) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID4003638
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name4-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(-c2nc(N3C(=O)C4C5C=CC(C5)C4C3=O)n[nH]2)cc1
InChIInChI=1S/C18H16N4O3/c1-25-12-6-4-9(5-7-12)15-19-18(21-20-15)22-16(23)13-10-2-3-11(8-10)14(13)17(22)24/h2-7,10-11,13-14H,8H2,1H3,(H,19,20,21)
InChIKeyHBZQDSXROFFPBP-UHFFFAOYSA-N
XLogP1.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 4003638) is 4-[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccc(-c2nc(N3C(=O)C4C5C=CC(C5)C4C3=O)n[nH]2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HBZQDSXROFFPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-25-12-6-4-9(5-7-12)15-19-18(21-20-15)22-16(23)13-10-2-3-11(8-10)14(13)17(22)24/h2-7,10-11,13-14H,8H2,1H3,(H,19,20,21).
What are the key properties of 4-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[5-(4-methoxyphenyl)-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 336.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-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 4003638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).