1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione

C16H16FN3O2 — CID 54530191

IUPAC1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc(F)cc1CCc1ncn[nH]1
InChIInChI=1S/C16H16FN3O2/c17-12-4-5-13(15(22)8-14(21)10-1-2-10)11(7-12)3-6-16-18-9-19-20-16/h4-5,7,9-10H,1-3,6,8H2,(H,18,19,20)
InChIKeyYVYXYGVVHNZZJM-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.28
Rot. Bonds7

About 1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione

1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione (PubChem CID 54530191) 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-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione
PubChem CID54530191
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc(F)cc1CCc1ncn[nH]1
InChIInChI=1S/C16H16FN3O2/c17-12-4-5-13(15(22)8-14(21)10-1-2-10)11(7-12)3-6-16-18-9-19-20-16/h4-5,7,9-10H,1-3,6,8H2,(H,18,19,20)
InChIKeyYVYXYGVVHNZZJM-UHFFFAOYSA-N
XLogP2.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione (CID 54530191) is 1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione is O=C(CC(=O)C1CC1)c1ccc(F)cc1CCc1ncn[nH]1.
What is the InChIKey of 1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione?
The InChIKey is YVYXYGVVHNZZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-12-4-5-13(15(22)8-14(21)10-1-2-10)11(7-12)3-6-16-18-9-19-20-16/h4-5,7,9-10H,1-3,6,8H2,(H,18,19,20).
What are the key properties of 1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione?
1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione has a molecular weight of 301.32 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-fluoro-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]propane-1,3-dione is sourced from PubChem (CID 54530191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).