1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

C11H10F3N3 — CID 42633763

IUPAC1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)(F)F)n2)c(C)c1
InChIInChI=1S/C11H10F3N3/c1-7-3-4-9(8(2)5-7)17-6-15-10(16-17)11(12,13)14/h3-6H,1-2H3
InChIKeyOIEDXDCRPQSEQX-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.90
Rot. Bonds1

About 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 42633763) has the molecular formula C11H10F3N3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID42633763
Molecular FormulaC11H10F3N3
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)(F)F)n2)c(C)c1
InChIInChI=1S/C11H10F3N3/c1-7-3-4-9(8(2)5-7)17-6-15-10(16-17)11(12,13)14/h3-6H,1-2H3
InChIKeyOIEDXDCRPQSEQX-UHFFFAOYSA-N
XLogP2.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 42633763) is 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is Cc1ccc(-n2cnc(C(F)(F)F)n2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is OIEDXDCRPQSEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3/c1-7-3-4-9(8(2)5-7)17-6-15-10(16-17)11(12,13)14/h3-6H,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 241.22 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 42633763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).