1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione

C18H14FN3O3 — CID 71814661

IUPAC1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C18H14FN3O3/c19-14-6-4-12(5-7-14)10-25-15-3-1-2-13(8-15)16(23)9-17(24)18-20-11-21-22-18/h1-8,11H,9-10H2,(H,20,21,22)
InChIKeyNVPYKHZMQLFOLE-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.98
Rot. Bonds7

About 1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione

1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (PubChem CID 71814661) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
PubChem CID71814661
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C18H14FN3O3/c19-14-6-4-12(5-7-14)10-25-15-3-1-2-13(8-15)16(23)9-17(24)18-20-11-21-22-18/h1-8,11H,9-10H2,(H,20,21,22)
InChIKeyNVPYKHZMQLFOLE-UHFFFAOYSA-N
XLogP2.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The IUPAC name of 1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (CID 71814661) is 1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is O=C(CC(=O)c1ncn[nH]1)c1cccc(OCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The InChIKey is NVPYKHZMQLFOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c19-14-6-4-12(5-7-14)10-25-15-3-1-2-13(8-15)16(23)9-17(24)18-20-11-21-22-18/h1-8,11H,9-10H2,(H,20,21,22).
What are the key properties of 1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione has a molecular weight of 339.33 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is sourced from PubChem (CID 71814661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).