3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole

C10H8BrClFN3 — CID 168835228

IUPAC3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(Cl)c1cc(F)cc(Br)c1
InChIInChI=1S/C10H8BrClFN3/c1-16-5-14-15-10(16)9(12)6-2-7(11)4-8(13)3-6/h2-5,9H,1H3
InChIKeyOBOFDLZNBFYRMX-UHFFFAOYSA-N
MW304.55 g/mol
LogP3.04
Rot. Bonds2

About 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole

3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole (PubChem CID 168835228) has the molecular formula C10H8BrClFN3 and a molecular weight of 304.55 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole
PubChem CID168835228
Molecular FormulaC10H8BrClFN3
Molecular Weight304.55 g/mol
Exact Mass302.96
IUPAC Name3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(Cl)c1cc(F)cc(Br)c1
InChIInChI=1S/C10H8BrClFN3/c1-16-5-14-15-10(16)9(12)6-2-7(11)4-8(13)3-6/h2-5,9H,1H3
InChIKeyOBOFDLZNBFYRMX-UHFFFAOYSA-N
XLogP3.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.55
LogP ≤ 53.04
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 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole (CID 168835228) is 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(Cl)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole?
The InChIKey is OBOFDLZNBFYRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClFN3/c1-16-5-14-15-10(16)9(12)6-2-7(11)4-8(13)3-6/h2-5,9H,1H3.
What are the key properties of 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole?
3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole has a molecular weight of 304.55 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 168835228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).