3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C13H15N3O3 — CID 69140343

IUPAC3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCCCCc1occc1CC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C13H15N3O3/c1-2-3-4-11-9(5-6-19-11)7-10(17)12(18)13-14-8-15-16-13/h5-6,8H,2-4,7H2,1H3,(H,14,15,16)
InChIKeyJHAGQOZTZSEQKZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.73
Rot. Bonds7

About 3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69140343) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69140343
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCCCCc1occc1CC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C13H15N3O3/c1-2-3-4-11-9(5-6-19-11)7-10(17)12(18)13-14-8-15-16-13/h5-6,8H,2-4,7H2,1H3,(H,14,15,16)
InChIKeyJHAGQOZTZSEQKZ-UHFFFAOYSA-N
XLogP1.73
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69140343) is 3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is CCCCc1occc1CC(=O)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is JHAGQOZTZSEQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-3-4-11-9(5-6-19-11)7-10(17)12(18)13-14-8-15-16-13/h5-6,8H,2-4,7H2,1H3,(H,14,15,16).
What are the key properties of 3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 261.28 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69140343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).