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

C14H17N3O3 — CID 69141340

IUPAC3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCC(C)CCc1ccc(CC(=O)C(=O)c2ncn[nH]2)o1
InChIInChI=1S/C14H17N3O3/c1-9(2)3-4-10-5-6-11(20-10)7-12(18)13(19)14-15-8-16-17-14/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16,17)
InChIKeyHBWSQCAXHKKWOI-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.98
Rot. Bonds7

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

3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69141340) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69141340
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCC(C)CCc1ccc(CC(=O)C(=O)c2ncn[nH]2)o1
InChIInChI=1S/C14H17N3O3/c1-9(2)3-4-10-5-6-11(20-10)7-12(18)13(19)14-15-8-16-17-14/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16,17)
InChIKeyHBWSQCAXHKKWOI-UHFFFAOYSA-N
XLogP1.98
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.98
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'}

Analyze 3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione with MolForge

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Related Compounds

(2Z)-1-{5-[(4-fluorophenyl)methyl]furan-2-yl}-3-hydroxy-3-(1H-1,2,4-triazol-3-yl)prop-2-en-1-one
CID 9796829
1-(2-furyl)-3-(4H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 71814481
1-[5-[(3-fluorophenyl)methyl]-2-furyl]-3-(1H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 16073038
3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 68554824
3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propane-1,2-dione
CID 69137782
3-[4-[(2-fluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137818
1-(1H-1,2,4-triazol-5-yl)-3-[5-[3-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]propane-1,2-dione
CID 69137888
3-[5-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138052
3-[5-(3-fluorophenyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138061
3-[3-(2-fluorophenyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138216
3-[5-[(3-fluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138281
3-[2-[(4-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138356

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69141340) is 3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is CC(C)CCc1ccc(CC(=O)C(=O)c2ncn[nH]2)o1.
What is the InChIKey of 3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is HBWSQCAXHKKWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(2)3-4-10-5-6-11(20-10)7-12(18)13(19)14-15-8-16-17-14/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 275.31 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methylbutyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69141340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).