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

C12H11F4N3 — CID 58152725

IUPAC1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)(F)C(F)F)n2)c(C)c1
InChIInChI=1S/C12H11F4N3/c1-7-3-4-9(8(2)5-7)19-6-17-11(18-19)12(15,16)10(13)14/h3-6,10H,1-2H3
InChIKeyWUWXJGMVEQXERU-UHFFFAOYSA-N
MW273.23 g/mol
LogP3.24
Rot. Bonds3

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

1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole (PubChem CID 58152725) has the molecular formula C12H11F4N3 and a molecular weight of 273.23 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
PubChem CID58152725
Molecular FormulaC12H11F4N3
Molecular Weight273.23 g/mol
Exact Mass273.09
IUPAC Name1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)(F)C(F)F)n2)c(C)c1
InChIInChI=1S/C12H11F4N3/c1-7-3-4-9(8(2)5-7)19-6-17-11(18-19)12(15,16)10(13)14/h3-6,10H,1-2H3
InChIKeyWUWXJGMVEQXERU-UHFFFAOYSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole (CID 58152725) is 1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole is Cc1ccc(-n2cnc(C(F)(F)C(F)F)n2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole?
The InChIKey is WUWXJGMVEQXERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3/c1-7-3-4-9(8(2)5-7)19-6-17-11(18-19)12(15,16)10(13)14/h3-6,10H,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole?
1-(2,4-dimethylphenyl)-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole has a molecular weight of 273.23 g/mol, XLogP of 3.24, 3 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-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 58152725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).