1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole

C15H11ClFN3O — CID 166359155

IUPAC1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole
SMILESFc1ccc(OCc2cn(-c3cccc(Cl)c3)nn2)cc1
InChIInChI=1S/C15H11ClFN3O/c16-11-2-1-3-14(8-11)20-9-13(18-19-20)10-21-15-6-4-12(17)5-7-15/h1-9H,10H2
InChIKeyNECBALPPBGCLPX-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.64
Rot. Bonds4

About 1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole

1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole (PubChem CID 166359155) has the molecular formula C15H11ClFN3O and a molecular weight of 303.72 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole
PubChem CID166359155
Molecular FormulaC15H11ClFN3O
Molecular Weight303.72 g/mol
Exact Mass303.06
IUPAC Name1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole
SMILESFc1ccc(OCc2cn(-c3cccc(Cl)c3)nn2)cc1
InChIInChI=1S/C15H11ClFN3O/c16-11-2-1-3-14(8-11)20-9-13(18-19-20)10-21-15-6-4-12(17)5-7-15/h1-9H,10H2
InChIKeyNECBALPPBGCLPX-UHFFFAOYSA-N
XLogP3.64
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole?
The IUPAC name of 1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole (CID 166359155) is 1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole?
The canonical SMILES for 1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole is Fc1ccc(OCc2cn(-c3cccc(Cl)c3)nn2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole?
The InChIKey is NECBALPPBGCLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O/c16-11-2-1-3-14(8-11)20-9-13(18-19-20)10-21-15-6-4-12(17)5-7-15/h1-9H,10H2.
What are the key properties of 1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole?
1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole has a molecular weight of 303.72 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole is sourced from PubChem (CID 166359155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).