4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole

C9H6ClFIN3 — CID 79771317

IUPAC4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole
SMILESFc1ccc(-n2cc(CCl)nn2)c(I)c1
InChIInChI=1S/C9H6ClFIN3/c10-4-7-5-15(14-13-7)9-2-1-6(11)3-8(9)12/h1-3,5H,4H2
InChIKeyFJSPCBMCZKAWFE-UHFFFAOYSA-N
MW337.52 g/mol
LogP2.75
Rot. Bonds2

About 4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole

4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole (PubChem CID 79771317) has the molecular formula C9H6ClFIN3 and a molecular weight of 337.52 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole
PubChem CID79771317
Molecular FormulaC9H6ClFIN3
Molecular Weight337.52 g/mol
Exact Mass336.93
IUPAC Name4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole
SMILESFc1ccc(-n2cc(CCl)nn2)c(I)c1
InChIInChI=1S/C9H6ClFIN3/c10-4-7-5-15(14-13-7)9-2-1-6(11)3-8(9)12/h1-3,5H,4H2
InChIKeyFJSPCBMCZKAWFE-UHFFFAOYSA-N
XLogP2.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole (CID 79771317) is 4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole is Fc1ccc(-n2cc(CCl)nn2)c(I)c1.
What is the InChIKey of 4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole?
The InChIKey is FJSPCBMCZKAWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFIN3/c10-4-7-5-15(14-13-7)9-2-1-6(11)3-8(9)12/h1-3,5H,4H2.
What are the key properties of 4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole?
4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole has a molecular weight of 337.52 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole is sourced from PubChem (CID 79771317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).