4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole

C11H11ClFN3 — CID 81444967

IUPAC4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole
SMILESCc1ccc(-n2cc(C(C)Cl)nn2)cc1F
InChIInChI=1S/C11H11ClFN3/c1-7-3-4-9(5-10(7)13)16-6-11(8(2)12)14-15-16/h3-6,8H,1-2H3
InChIKeyGFHCNLLPVXNYHG-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.01
Rot. Bonds2

About 4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole

4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole (PubChem CID 81444967) has the molecular formula C11H11ClFN3 and a molecular weight of 239.68 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole
PubChem CID81444967
Molecular FormulaC11H11ClFN3
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Name4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole
SMILESCc1ccc(-n2cc(C(C)Cl)nn2)cc1F
InChIInChI=1S/C11H11ClFN3/c1-7-3-4-9(5-10(7)13)16-6-11(8(2)12)14-15-16/h3-6,8H,1-2H3
InChIKeyGFHCNLLPVXNYHG-UHFFFAOYSA-N
XLogP3.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 53.01
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 4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole?
The IUPAC name of 4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole (CID 81444967) is 4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole is Cc1ccc(-n2cc(C(C)Cl)nn2)cc1F.
What is the InChIKey of 4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole?
The InChIKey is GFHCNLLPVXNYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3/c1-7-3-4-9(5-10(7)13)16-6-11(8(2)12)14-15-16/h3-6,8H,1-2H3.
What are the key properties of 4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole?
4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole has a molecular weight of 239.68 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole is sourced from PubChem (CID 81444967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).