3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole

C11H11ClFN3 — CID 83968054

IUPAC3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
SMILESCCc1nnc(CCl)n1-c1cccc(F)c1
InChIInChI=1S/C11H11ClFN3/c1-2-10-14-15-11(7-12)16(10)9-5-3-4-8(13)6-9/h3-6H,2,7H2,1H3
InChIKeyPEVZTBGBBICFEG-UHFFFAOYSA-N
MW239.68 g/mol
LogP2.71
Rot. Bonds3

About 3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole

3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole (PubChem CID 83968054) has the molecular formula C11H11ClFN3 and a molecular weight of 239.68 g/mol. Its IUPAC name is 3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
PubChem CID83968054
Molecular FormulaC11H11ClFN3
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Name3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
SMILESCCc1nnc(CCl)n1-c1cccc(F)c1
InChIInChI=1S/C11H11ClFN3/c1-2-10-14-15-11(7-12)16(10)9-5-3-4-8(13)6-9/h3-6H,2,7H2,1H3
InChIKeyPEVZTBGBBICFEG-UHFFFAOYSA-N
XLogP2.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.71
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-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole (CID 83968054) is 3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole is CCc1nnc(CCl)n1-c1cccc(F)c1.
What is the InChIKey of 3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole?
The InChIKey is PEVZTBGBBICFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3/c1-2-10-14-15-11(7-12)16(10)9-5-3-4-8(13)6-9/h3-6H,2,7H2,1H3.
What are the key properties of 3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole?
3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole has a molecular weight of 239.68 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 83968054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).