4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one

C15H12FN3O2 — CID 141309371

IUPAC4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2ccc(-n3cn[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C15H12FN3O2/c1-21-12-5-2-10(3-6-12)11-4-7-14(13(16)8-11)19-9-17-18-15(19)20/h2-9H,1H3,(H,18,20)
InChIKeyQEEIVHWGPAXHOP-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.38
Rot. Bonds3

About 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one

4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 141309371) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID141309371
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2ccc(-n3cn[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C15H12FN3O2/c1-21-12-5-2-10(3-6-12)11-4-7-14(13(16)8-11)19-9-17-18-15(19)20/h2-9H,1H3,(H,18,20)
InChIKeyQEEIVHWGPAXHOP-UHFFFAOYSA-N
XLogP2.38
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one (CID 141309371) is 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one is COc1ccc(-c2ccc(-n3cn[nH]c3=O)c(F)c2)cc1.
What is the InChIKey of 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is QEEIVHWGPAXHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-21-12-5-2-10(3-6-12)11-4-7-14(13(16)8-11)19-9-17-18-15(19)20/h2-9H,1H3,(H,18,20).
What are the key properties of 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 285.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 141309371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).