1-[(4-fluorophenyl)methyl]-1,2,4-triazole

C9H8FN3 — CID 23273675

IUPAC1-[(4-fluorophenyl)methyl]-1,2,4-triazole
SMILESFc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C9H8FN3/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2
InChIKeyXHFVFKGFRKAIQO-UHFFFAOYSA-N
MW177.18 g/mol
LogP1.47
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]-1,2,4-triazole

1-[(4-fluorophenyl)methyl]-1,2,4-triazole (PubChem CID 23273675) has the molecular formula C9H8FN3 and a molecular weight of 177.18 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2,4-triazole
PubChem CID23273675
Molecular FormulaC9H8FN3
Molecular Weight177.18 g/mol
Exact Mass177.07
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2,4-triazole
SMILESFc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C9H8FN3/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2
InChIKeyXHFVFKGFRKAIQO-UHFFFAOYSA-N
XLogP1.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2,4-triazole (CID 23273675) is 1-[(4-fluorophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2,4-triazole is Fc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2,4-triazole?
The InChIKey is XHFVFKGFRKAIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2,4-triazole?
1-[(4-fluorophenyl)methyl]-1,2,4-triazole has a molecular weight of 177.18 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 23273675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).