5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole

C14H16F3N3O — CID 141425442

IUPAC5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCc1cccc(C)c1OCC(C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C14H16F3N3O/c1-8-5-4-6-9(2)11(8)21-7-10(3)12-18-13(20-19-12)14(15,16)17/h4-6,10H,7H2,1-3H3,(H,18,19,20)
InChIKeyPFHMZLRHTQNHNP-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.62
Rot. Bonds4

About 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole

5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 141425442) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID141425442
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCc1cccc(C)c1OCC(C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C14H16F3N3O/c1-8-5-4-6-9(2)11(8)21-7-10(3)12-18-13(20-19-12)14(15,16)17/h4-6,10H,7H2,1-3H3,(H,18,19,20)
InChIKeyPFHMZLRHTQNHNP-UHFFFAOYSA-N
XLogP3.62
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 141425442) is 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole is Cc1cccc(C)c1OCC(C)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is PFHMZLRHTQNHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-8-5-4-6-9(2)11(8)21-7-10(3)12-18-13(20-19-12)14(15,16)17/h4-6,10H,7H2,1-3H3,(H,18,19,20).
What are the key properties of 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 299.30 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 141425442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).