3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C16H13N3O5 — CID 69137881

IUPAC3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCOc1ccc(Oc2coc(CC(=O)C(=O)c3ncn[nH]3)c2)cc1
InChIInChI=1S/C16H13N3O5/c1-22-10-2-4-11(5-3-10)24-13-6-12(23-8-13)7-14(20)15(21)16-17-9-18-19-16/h2-6,8-9H,7H2,1H3,(H,17,18,19)
InChIKeyAOJSRSWUEAFBQS-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.19
Rot. Bonds7

About 3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69137881) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69137881
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCOc1ccc(Oc2coc(CC(=O)C(=O)c3ncn[nH]3)c2)cc1
InChIInChI=1S/C16H13N3O5/c1-22-10-2-4-11(5-3-10)24-13-6-12(23-8-13)7-14(20)15(21)16-17-9-18-19-16/h2-6,8-9H,7H2,1H3,(H,17,18,19)
InChIKeyAOJSRSWUEAFBQS-UHFFFAOYSA-N
XLogP2.19
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69137881) is 3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is COc1ccc(Oc2coc(CC(=O)C(=O)c3ncn[nH]3)c2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is AOJSRSWUEAFBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-22-10-2-4-11(5-3-10)24-13-6-12(23-8-13)7-14(20)15(21)16-17-9-18-19-16/h2-6,8-9H,7H2,1H3,(H,17,18,19).
What are the key properties of 3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 327.30 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69137881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).