1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole

C15H11ClFN3 — CID 122223083

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole
SMILESFc1cccc(Cl)c1Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C15H11ClFN3/c16-13-7-4-8-14(17)12(13)9-20-10-15(18-19-20)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyRTOTUPIOKOSQHD-UHFFFAOYSA-N
MW287.73 g/mol
LogP3.79
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole

1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole (PubChem CID 122223083) has the molecular formula C15H11ClFN3 and a molecular weight of 287.73 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole
PubChem CID122223083
Molecular FormulaC15H11ClFN3
Molecular Weight287.73 g/mol
Exact Mass287.06
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole
SMILESFc1cccc(Cl)c1Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C15H11ClFN3/c16-13-7-4-8-14(17)12(13)9-20-10-15(18-19-20)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyRTOTUPIOKOSQHD-UHFFFAOYSA-N
XLogP3.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.73
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole (CID 122223083) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole is Fc1cccc(Cl)c1Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole?
The InChIKey is RTOTUPIOKOSQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3/c16-13-7-4-8-14(17)12(13)9-20-10-15(18-19-20)11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole?
1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole has a molecular weight of 287.73 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyltriazole is sourced from PubChem (CID 122223083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).