3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole

C10H6ClF4N3 — CID 83968034

IUPAC3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole
SMILESFc1ccc(-n2c(CCl)nnc2C(F)(F)F)cc1
InChIInChI=1S/C10H6ClF4N3/c11-5-8-16-17-9(10(13,14)15)18(8)7-3-1-6(12)2-4-7/h1-4H,5H2
InChIKeyIAGNXYSIRDZHMR-UHFFFAOYSA-N
MW279.62 g/mol
LogP3.16
Rot. Bonds2

About 3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole

3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 83968034) has the molecular formula C10H6ClF4N3 and a molecular weight of 279.62 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID83968034
Molecular FormulaC10H6ClF4N3
Molecular Weight279.62 g/mol
Exact Mass279.02
IUPAC Name3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole
SMILESFc1ccc(-n2c(CCl)nnc2C(F)(F)F)cc1
InChIInChI=1S/C10H6ClF4N3/c11-5-8-16-17-9(10(13,14)15)18(8)7-3-1-6(12)2-4-7/h1-4H,5H2
InChIKeyIAGNXYSIRDZHMR-UHFFFAOYSA-N
XLogP3.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.62
LogP ≤ 53.16
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

3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968033
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968086
3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 113301814
3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115397266
3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole
CID 115397292
1-(4-fluorophenyl)-5-iodo-4-methyl-2-(trifluoromethyl)imidazole
CID 174169006
2-(chloromethyl)-3-(4-fluorophenyl)imidazo[4,5-b]pyridine
CID 79289700
2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83968346
3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 115398650
2-(chloromethyl)-6-fluoro-1-(4-fluorophenyl)-5-iodobenzimidazole
CID 66093423
3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole
CID 83968053
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-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole (CID 83968034) is 3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole is Fc1ccc(-n2c(CCl)nnc2C(F)(F)F)cc1.
What is the InChIKey of 3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is IAGNXYSIRDZHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF4N3/c11-5-8-16-17-9(10(13,14)15)18(8)7-3-1-6(12)2-4-7/h1-4H,5H2.
What are the key properties of 3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole?
3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 279.62 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 83968034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).