3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole

C11H9ClF3N3 — CID 115397266

IUPAC3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESFC(F)(F)Cc1nnc(CCl)n1-c1ccccc1
InChIInChI=1S/C11H9ClF3N3/c12-7-10-17-16-9(6-11(13,14)15)18(10)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyVSCQJIUAPUQEOS-UHFFFAOYSA-N
MW275.66 g/mol
LogP3.11
Rot. Bonds3

About 3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 115397266) has the molecular formula C11H9ClF3N3 and a molecular weight of 275.66 g/mol. Its IUPAC name is 3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID115397266
Molecular FormulaC11H9ClF3N3
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESFC(F)(F)Cc1nnc(CCl)n1-c1ccccc1
InChIInChI=1S/C11H9ClF3N3/c12-7-10-17-16-9(6-11(13,14)15)18(10)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyVSCQJIUAPUQEOS-UHFFFAOYSA-N
XLogP3.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113365999
3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 113301814
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
CID 83968299
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
CID 115397353
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296
3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole
CID 115397292
3-(2-bromo-6-fluorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 114561401
3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968034
3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
CID 83968054

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 115397266) is 3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole is FC(F)(F)Cc1nnc(CCl)n1-c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is VSCQJIUAPUQEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3/c12-7-10-17-16-9(6-11(13,14)15)18(10)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 275.66 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 115397266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).