5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole

C10H9ClFN3 — CID 107450868

IUPAC5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole
SMILESCc1ccc(F)cc1-n1nncc1CCl
InChIInChI=1S/C10H9ClFN3/c1-7-2-3-8(12)4-10(7)15-9(5-11)6-13-14-15/h2-4,6H,5H2,1H3
InChIKeyUCSDDAVRAIYTAJ-UHFFFAOYSA-N
MW225.65 g/mol
LogP2.45
Rot. Bonds2

About 5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole

5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole (PubChem CID 107450868) has the molecular formula C10H9ClFN3 and a molecular weight of 225.65 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole
PubChem CID107450868
Molecular FormulaC10H9ClFN3
Molecular Weight225.65 g/mol
Exact Mass225.05
IUPAC Name5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole
SMILESCc1ccc(F)cc1-n1nncc1CCl
InChIInChI=1S/C10H9ClFN3/c1-7-2-3-8(12)4-10(7)15-9(5-11)6-13-14-15/h2-4,6H,5H2,1H3
InChIKeyUCSDDAVRAIYTAJ-UHFFFAOYSA-N
XLogP2.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole?
The IUPAC name of 5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole (CID 107450868) is 5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole.
What is the SMILES notation for 5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole?
The canonical SMILES for 5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole is Cc1ccc(F)cc1-n1nncc1CCl.
What is the InChIKey of 5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole?
The InChIKey is UCSDDAVRAIYTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3/c1-7-2-3-8(12)4-10(7)15-9(5-11)6-13-14-15/h2-4,6H,5H2,1H3.
What are the key properties of 5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole?
5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole has a molecular weight of 225.65 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole is sourced from PubChem (CID 107450868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).