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

C10H10FN3O2 — CID 162631368

IUPAC5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCc1cc(-c2nn(C)c(=O)[nH]2)c(F)cc1O
InChIInChI=1S/C10H10FN3O2/c1-5-3-6(7(11)4-8(5)15)9-12-10(16)14(2)13-9/h3-4,15H,1-2H3,(H,12,13,16)
InChIKeyBBGYRQRWWDSNTI-UHFFFAOYSA-N
MW223.21 g/mol
LogP0.93
Rot. Bonds1

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

5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 162631368) has the molecular formula C10H10FN3O2 and a molecular weight of 223.21 g/mol. Its IUPAC name is 5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID162631368
Molecular FormulaC10H10FN3O2
Molecular Weight223.21 g/mol
Exact Mass223.08
IUPAC Name5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCc1cc(-c2nn(C)c(=O)[nH]2)c(F)cc1O
InChIInChI=1S/C10H10FN3O2/c1-5-3-6(7(11)4-8(5)15)9-12-10(16)14(2)13-9/h3-4,15H,1-2H3,(H,12,13,16)
InChIKeyBBGYRQRWWDSNTI-UHFFFAOYSA-N
XLogP0.93
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 162631368) is 5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one is Cc1cc(-c2nn(C)c(=O)[nH]2)c(F)cc1O.
What is the InChIKey of 5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is BBGYRQRWWDSNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O2/c1-5-3-6(7(11)4-8(5)15)9-12-10(16)14(2)13-9/h3-4,15H,1-2H3,(H,12,13,16).
What are the key properties of 5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 223.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 162631368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).