4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one

C16H14FN3O2 — CID 136620813

IUPAC4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1cc(O)ccc1-c1n[nH]c(=O)n1-c1cccc(C)c1F
InChIInChI=1S/C16H14FN3O2/c1-9-4-3-5-13(14(9)17)20-15(18-19-16(20)22)12-7-6-11(21)8-10(12)2/h3-8,21H,1-2H3,(H,19,22)
InChIKeyGGKBGIRULDGMJF-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.69
Rot. Bonds2

About 4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one

4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 136620813) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID136620813
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1cc(O)ccc1-c1n[nH]c(=O)n1-c1cccc(C)c1F
InChIInChI=1S/C16H14FN3O2/c1-9-4-3-5-13(14(9)17)20-15(18-19-16(20)22)12-7-6-11(21)8-10(12)2/h3-8,21H,1-2H3,(H,19,22)
InChIKeyGGKBGIRULDGMJF-UHFFFAOYSA-N
XLogP2.69
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one (CID 136620813) is 4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1cc(O)ccc1-c1n[nH]c(=O)n1-c1cccc(C)c1F.
What is the InChIKey of 4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is GGKBGIRULDGMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-9-4-3-5-13(14(9)17)20-15(18-19-16(20)22)12-7-6-11(21)8-10(12)2/h3-8,21H,1-2H3,(H,19,22).
What are the key properties of 4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one?
4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 299.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 136620813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).