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

C13H15ClFN3 — CID 66048794

IUPAC5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1CC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C13H15ClFN3/c1-18-13(16-9-17-18)7-11(8-14)5-10-3-2-4-12(15)6-10/h2-4,6,9,11H,5,7-8H2,1H3
InChIKeyLGKQATHNNJWNLJ-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.59
Rot. Bonds5

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

5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole (PubChem CID 66048794) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole
PubChem CID66048794
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1CC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C13H15ClFN3/c1-18-13(16-9-17-18)7-11(8-14)5-10-3-2-4-12(15)6-10/h2-4,6,9,11H,5,7-8H2,1H3
InChIKeyLGKQATHNNJWNLJ-UHFFFAOYSA-N
XLogP2.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.59
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 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole (CID 66048794) is 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole is Cn1ncnc1CC(CCl)Cc1cccc(F)c1.
What is the InChIKey of 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole?
The InChIKey is LGKQATHNNJWNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-18-13(16-9-17-18)7-11(8-14)5-10-3-2-4-12(15)6-10/h2-4,6,9,11H,5,7-8H2,1H3.
What are the key properties of 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole?
5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole has a molecular weight of 267.74 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 66048794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).