4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole

C10H8Cl2FN3 — CID 81445040

IUPAC4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole
SMILESCC(Cl)c1cn(-c2cc(Cl)ccc2F)nn1
InChIInChI=1S/C10H8Cl2FN3/c1-6(11)9-5-16(15-14-9)10-4-7(12)2-3-8(10)13/h2-6H,1H3
InChIKeyFQLQOAJMEQJNDM-UHFFFAOYSA-N
MW260.10 g/mol
LogP3.36
Rot. Bonds2

About 4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole

4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole (PubChem CID 81445040) has the molecular formula C10H8Cl2FN3 and a molecular weight of 260.10 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole
PubChem CID81445040
Molecular FormulaC10H8Cl2FN3
Molecular Weight260.10 g/mol
Exact Mass259.01
IUPAC Name4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole
SMILESCC(Cl)c1cn(-c2cc(Cl)ccc2F)nn1
InChIInChI=1S/C10H8Cl2FN3/c1-6(11)9-5-16(15-14-9)10-4-7(12)2-3-8(10)13/h2-6H,1H3
InChIKeyFQLQOAJMEQJNDM-UHFFFAOYSA-N
XLogP3.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.10
LogP ≤ 53.36
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-(5-chloro-2-fluorophenyl)triazole?
The IUPAC name of 4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole (CID 81445040) is 4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole is CC(Cl)c1cn(-c2cc(Cl)ccc2F)nn1.
What is the InChIKey of 4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole?
The InChIKey is FQLQOAJMEQJNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2FN3/c1-6(11)9-5-16(15-14-9)10-4-7(12)2-3-8(10)13/h2-6H,1H3.
What are the key properties of 4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole?
4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole has a molecular weight of 260.10 g/mol, XLogP of 3.36, 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-(5-chloro-2-fluorophenyl)triazole is sourced from PubChem (CID 81445040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).