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

C12H15ClFN3O2 — CID 57126117

IUPAC2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
SMILESCOc1cc(N2NC(C)N(CF)C2=O)c(Cl)cc1C
InChIInChI=1S/C12H15ClFN3O2/c1-7-4-9(13)10(5-11(7)19-3)17-12(18)16(6-14)8(2)15-17/h4-5,8,15H,6H2,1-3H3
InChIKeyNTXIVQPEAQUIBN-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.68
Rot. Bonds3

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

2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one (PubChem CID 57126117) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
PubChem CID57126117
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Name2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
SMILESCOc1cc(N2NC(C)N(CF)C2=O)c(Cl)cc1C
InChIInChI=1S/C12H15ClFN3O2/c1-7-4-9(13)10(5-11(7)19-3)17-12(18)16(6-14)8(2)15-17/h4-5,8,15H,6H2,1-3H3
InChIKeyNTXIVQPEAQUIBN-UHFFFAOYSA-N
XLogP2.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The IUPAC name of 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one (CID 57126117) is 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one is COc1cc(N2NC(C)N(CF)C2=O)c(Cl)cc1C.
What is the InChIKey of 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The InChIKey is NTXIVQPEAQUIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-7-4-9(13)10(5-11(7)19-3)17-12(18)16(6-14)8(2)15-17/h4-5,8,15H,6H2,1-3H3.
What are the key properties of 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one has a molecular weight of 287.72 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 57126117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).