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

C13H13N3O3 — CID 69138373

IUPAC3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccc(CC2CC2)o1)C(=O)c1ncn[nH]1
InChIInChI=1S/C13H13N3O3/c17-11(12(18)13-14-7-15-16-13)6-10-4-3-9(19-10)5-8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,14,15,16)
InChIKeyDBPOPMQITGBYLJ-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.34
Rot. Bonds6

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

3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138373) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138373
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccc(CC2CC2)o1)C(=O)c1ncn[nH]1
InChIInChI=1S/C13H13N3O3/c17-11(12(18)13-14-7-15-16-13)6-10-4-3-9(19-10)5-8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,14,15,16)
InChIKeyDBPOPMQITGBYLJ-UHFFFAOYSA-N
XLogP1.34
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.34
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-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138373) is 3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1ccc(CC2CC2)o1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is DBPOPMQITGBYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-11(12(18)13-14-7-15-16-13)6-10-4-3-9(19-10)5-8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,14,15,16).
What are the key properties of 3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 259.26 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopropylmethyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).