4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one

C16H14FN3O2 — CID 56722264

IUPAC4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(F)cc1-n1c(Cc2ccc(O)cc2)n[nH]c1=O
InChIInChI=1S/C16H14FN3O2/c1-10-2-5-12(17)9-14(10)20-15(18-19-16(20)22)8-11-3-6-13(21)7-4-11/h2-7,9,21H,8H2,1H3,(H,19,22)
InChIKeyWWFBPISTNFYLQA-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.30
Rot. Bonds3

About 4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one

4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 56722264) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID56722264
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(F)cc1-n1c(Cc2ccc(O)cc2)n[nH]c1=O
InChIInChI=1S/C16H14FN3O2/c1-10-2-5-12(17)9-14(10)20-15(18-19-16(20)22)8-11-3-6-13(21)7-4-11/h2-7,9,21H,8H2,1H3,(H,19,22)
InChIKeyWWFBPISTNFYLQA-UHFFFAOYSA-N
XLogP2.30
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 56722264) is 4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one is Cc1ccc(F)cc1-n1c(Cc2ccc(O)cc2)n[nH]c1=O.
What is the InChIKey of 4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is WWFBPISTNFYLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-10-2-5-12(17)9-14(10)20-15(18-19-16(20)22)8-11-3-6-13(21)7-4-11/h2-7,9,21H,8H2,1H3,(H,19,22).
What are the key properties of 4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 299.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56722264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).