4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole

C11H10Cl2FN3 — CID 107886622

IUPAC4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole
SMILESFc1cc(Cn2cc(CCCl)nn2)ccc1Cl
InChIInChI=1S/C11H10Cl2FN3/c12-4-3-9-7-17(16-15-9)6-8-1-2-10(13)11(14)5-8/h1-2,5,7H,3-4,6H2
InChIKeyPSORBYBKKPJCDX-UHFFFAOYSA-N
MW274.13 g/mol
LogP2.90
Rot. Bonds4

About 4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole

4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole (PubChem CID 107886622) has the molecular formula C11H10Cl2FN3 and a molecular weight of 274.13 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole
PubChem CID107886622
Molecular FormulaC11H10Cl2FN3
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole
SMILESFc1cc(Cn2cc(CCCl)nn2)ccc1Cl
InChIInChI=1S/C11H10Cl2FN3/c12-4-3-9-7-17(16-15-9)6-8-1-2-10(13)11(14)5-8/h1-2,5,7H,3-4,6H2
InChIKeyPSORBYBKKPJCDX-UHFFFAOYSA-N
XLogP2.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.90
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-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole (CID 107886622) is 4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole is Fc1cc(Cn2cc(CCCl)nn2)ccc1Cl.
What is the InChIKey of 4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole?
The InChIKey is PSORBYBKKPJCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2FN3/c12-4-3-9-7-17(16-15-9)6-8-1-2-10(13)11(14)5-8/h1-2,5,7H,3-4,6H2.
What are the key properties of 4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole?
4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole has a molecular weight of 274.13 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole is sourced from PubChem (CID 107886622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).