4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

C17H16FN3O3 — CID 139887241

IUPAC4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1c(C)cccc1Oc1cccc(F)c1
InChIInChI=1S/C17H16FN3O3/c1-11-6-4-9-14(24-13-8-5-7-12(18)10-13)15(11)21-16(23-3)19-20(2)17(21)22/h4-10H,1-3H3
InChIKeyXKUZUXHCVSWZQQ-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.82
Rot. Bonds4

About 4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (PubChem CID 139887241) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
PubChem CID139887241
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1c(C)cccc1Oc1cccc(F)c1
InChIInChI=1S/C17H16FN3O3/c1-11-6-4-9-14(24-13-8-5-7-12(18)10-13)15(11)21-16(23-3)19-20(2)17(21)22/h4-10H,1-3H3
InChIKeyXKUZUXHCVSWZQQ-UHFFFAOYSA-N
XLogP2.82
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (CID 139887241) is 4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is COc1nn(C)c(=O)n1-c1c(C)cccc1Oc1cccc(F)c1.
What is the InChIKey of 4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The InChIKey is XKUZUXHCVSWZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-11-6-4-9-14(24-13-8-5-7-12(18)10-13)15(11)21-16(23-3)19-20(2)17(21)22/h4-10H,1-3H3.
What are the key properties of 4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one has a molecular weight of 329.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenoxy)-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 139887241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).