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

C19H16FN3O3 — CID 86574831

IUPAC4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)Cc1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3/c20-15-7-5-13(6-8-15)11-26-18-4-2-1-3-14(18)9-16(24)10-17(25)19-21-12-22-23-19/h1-8,12H,9-11H2,(H,21,22,23)
InChIKeyXWWOJMBOYVRNHF-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.91
Rot. Bonds8

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

4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione (PubChem CID 86574831) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione
PubChem CID86574831
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)Cc1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3/c20-15-7-5-13(6-8-15)11-26-18-4-2-1-3-14(18)9-16(24)10-17(25)19-21-12-22-23-19/h1-8,12H,9-11H2,(H,21,22,23)
InChIKeyXWWOJMBOYVRNHF-UHFFFAOYSA-N
XLogP2.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.91
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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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-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 71814662
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 71814829
1-(2-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 71814657
1-(3-benzyloxyphenyl)-3-(4H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 71814658
1-(4-benzyloxyphenyl)-3-(4H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 71814659
1-[2-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 71814660
1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(4H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 71814661
1-[2-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 71814663
1-[3-[(4-chlorophenyl)methoxy]phenyl]-3-(4H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 71814828
4-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(4H-1,2,4-triazol-3-yl)butane-1,3-dione
CID 86574759
1-[3-[(4-fluorophenyl)methyl]-2-furyl]-3-(4H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 86574833

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione?
The IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione (CID 86574831) is 4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione is O=C(CC(=O)c1ncn[nH]1)Cc1ccccc1OCc1ccc(F)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione?
The InChIKey is XWWOJMBOYVRNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c20-15-7-5-13(6-8-15)11-26-18-4-2-1-3-14(18)9-16(24)10-17(25)19-21-12-22-23-19/h1-8,12H,9-11H2,(H,21,22,23).
What are the key properties of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione?
4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione has a molecular weight of 353.35 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione is sourced from PubChem (CID 86574831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).