3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole

C11H12FN3O — CID 142157841

IUPAC3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(COc2ccc(C)c(F)c2)n[nH]1
InChIInChI=1S/C11H12FN3O/c1-7-3-4-9(5-10(7)12)16-6-11-13-8(2)14-15-11/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyGKOOKQKNANCHMI-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.14
Rot. Bonds3

About 3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole

3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 142157841) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole
PubChem CID142157841
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(COc2ccc(C)c(F)c2)n[nH]1
InChIInChI=1S/C11H12FN3O/c1-7-3-4-9(5-10(7)12)16-6-11-13-8(2)14-15-11/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyGKOOKQKNANCHMI-UHFFFAOYSA-N
XLogP2.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole (CID 142157841) is 3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(COc2ccc(C)c(F)c2)n[nH]1.
What is the InChIKey of 3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is GKOOKQKNANCHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-7-3-4-9(5-10(7)12)16-6-11-13-8(2)14-15-11/h3-5H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole?
3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 221.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methylphenoxy)methyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 142157841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).