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

C12H10ClF4N3 — CID 50991179

IUPAC3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)(F)C(F)(F)Cl)n2)c(C)c1
InChIInChI=1S/C12H10ClF4N3/c1-7-3-4-9(8(2)5-7)20-6-18-10(19-20)11(14,15)12(13,16)17/h3-6H,1-2H3
InChIKeyRSZMJFRZSXFLLA-UHFFFAOYSA-N
MW307.68 g/mol
LogP3.81
Rot. Bonds3

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

3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole (PubChem CID 50991179) has the molecular formula C12H10ClF4N3 and a molecular weight of 307.68 g/mol. Its IUPAC name is 3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole
PubChem CID50991179
Molecular FormulaC12H10ClF4N3
Molecular Weight307.68 g/mol
Exact Mass307.05
IUPAC Name3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)(F)C(F)(F)Cl)n2)c(C)c1
InChIInChI=1S/C12H10ClF4N3/c1-7-3-4-9(8(2)5-7)20-6-18-10(19-20)11(14,15)12(13,16)17/h3-6H,1-2H3
InChIKeyRSZMJFRZSXFLLA-UHFFFAOYSA-N
XLogP3.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.68
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole (CID 50991179) is 3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole is Cc1ccc(-n2cnc(C(F)(F)C(F)(F)Cl)n2)c(C)c1.
What is the InChIKey of 3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole?
The InChIKey is RSZMJFRZSXFLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF4N3/c1-7-3-4-9(8(2)5-7)20-6-18-10(19-20)11(14,15)12(13,16)17/h3-6H,1-2H3.
What are the key properties of 3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole?
3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole has a molecular weight of 307.68 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-1,1,2,2-tetrafluoroethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 50991179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).