2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one

C11H13ClFN3O2 — CID 57017583

IUPAC2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
SMILESCc1cc(Cl)c(N2NC(C)N(CF)C2=O)cc1O
InChIInChI=1S/C11H13ClFN3O2/c1-6-3-8(12)9(4-10(6)17)16-11(18)15(5-13)7(2)14-16/h3-4,7,14,17H,5H2,1-2H3
InChIKeyLOVDRNICFSTHHU-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.37
Rot. Bonds2

About 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one

2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one (PubChem CID 57017583) has the molecular formula C11H13ClFN3O2 and a molecular weight of 273.69 g/mol. Its IUPAC name is 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
PubChem CID57017583
Molecular FormulaC11H13ClFN3O2
Molecular Weight273.69 g/mol
Exact Mass273.07
IUPAC Name2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
SMILESCc1cc(Cl)c(N2NC(C)N(CF)C2=O)cc1O
InChIInChI=1S/C11H13ClFN3O2/c1-6-3-8(12)9(4-10(6)17)16-11(18)15(5-13)7(2)14-16/h3-4,7,14,17H,5H2,1-2H3
InChIKeyLOVDRNICFSTHHU-UHFFFAOYSA-N
XLogP2.37
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-methyl-5-hydroxyphenyl)-4-difluoromethyl-4,5-dihydro-3-methyl-1,2,4-triazol-5(1H)-one
CID 14392485
2-(2,4-Dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
CID 56988748
2-(2-Chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
CID 57126117

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The IUPAC name of 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one (CID 57017583) is 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one is Cc1cc(Cl)c(N2NC(C)N(CF)C2=O)cc1O.
What is the InChIKey of 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The InChIKey is LOVDRNICFSTHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3O2/c1-6-3-8(12)9(4-10(6)17)16-11(18)15(5-13)7(2)14-16/h3-4,7,14,17H,5H2,1-2H3.
What are the key properties of 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one has a molecular weight of 273.69 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 57017583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).