3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one

C15H20FN3O2 — CID 163501028

IUPAC3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(C(C)(C)C)c(OCc2n[nH]c(=O)n2C)cc1F
InChIInChI=1S/C15H20FN3O2/c1-9-6-10(15(2,3)4)12(7-11(9)16)21-8-13-17-18-14(20)19(13)5/h6-7H,8H2,1-5H3,(H,18,20)
InChIKeyCUSZIYFZESSLIS-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.43
Rot. Bonds3

About 3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 163501028) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID163501028
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(C(C)(C)C)c(OCc2n[nH]c(=O)n2C)cc1F
InChIInChI=1S/C15H20FN3O2/c1-9-6-10(15(2,3)4)12(7-11(9)16)21-8-13-17-18-14(20)19(13)5/h6-7H,8H2,1-5H3,(H,18,20)
InChIKeyCUSZIYFZESSLIS-UHFFFAOYSA-N
XLogP2.43
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-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 3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 163501028) is 3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cc1cc(C(C)(C)C)c(OCc2n[nH]c(=O)n2C)cc1F.
What is the InChIKey of 3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is CUSZIYFZESSLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c1-9-6-10(15(2,3)4)12(7-11(9)16)21-8-13-17-18-14(20)19(13)5/h6-7H,8H2,1-5H3,(H,18,20).
What are the key properties of 3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 293.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-5-fluoro-4-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 163501028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).