1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione

C16H16FN3O2 — CID 67702038

IUPAC1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc(F)cc1CCn1cncn1
InChIInChI=1S/C16H16FN3O2/c17-13-3-4-14(16(22)8-15(21)11-1-2-11)12(7-13)5-6-20-10-18-9-19-20/h3-4,7,9-11H,1-2,5-6,8H2
InChIKeyRXTZQDBCSOHESS-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.21
Rot. Bonds7

About 1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione

1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione (PubChem CID 67702038) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione
PubChem CID67702038
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc(F)cc1CCn1cncn1
InChIInChI=1S/C16H16FN3O2/c17-13-3-4-14(16(22)8-15(21)11-1-2-11)12(7-13)5-6-20-10-18-9-19-20/h3-4,7,9-11H,1-2,5-6,8H2
InChIKeyRXTZQDBCSOHESS-UHFFFAOYSA-N
XLogP2.21
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione (CID 67702038) is 1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione is O=C(CC(=O)C1CC1)c1ccc(F)cc1CCn1cncn1.
What is the InChIKey of 1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione?
The InChIKey is RXTZQDBCSOHESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-13-3-4-14(16(22)8-15(21)11-1-2-11)12(7-13)5-6-20-10-18-9-19-20/h3-4,7,9-11H,1-2,5-6,8H2.
What are the key properties of 1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione?
1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione has a molecular weight of 301.32 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-fluoro-2-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]propane-1,3-dione is sourced from PubChem (CID 67702038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).