5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole

C15H20FN3 — CID 175254788

IUPAC5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole
SMILESCCCCCCCn1nc(-c2ccccc2)nc1F
InChIInChI=1S/C15H20FN3/c1-2-3-4-5-9-12-19-15(16)17-14(18-19)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
InChIKeyFGKCYDOIINWJFN-UHFFFAOYSA-N
MW261.34 g/mol
LogP4.05
Rot. Bonds7

About 5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole

5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole (PubChem CID 175254788) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole
PubChem CID175254788
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole
SMILESCCCCCCCn1nc(-c2ccccc2)nc1F
InChIInChI=1S/C15H20FN3/c1-2-3-4-5-9-12-19-15(16)17-14(18-19)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
InChIKeyFGKCYDOIINWJFN-UHFFFAOYSA-N
XLogP4.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole?
The IUPAC name of 5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole (CID 175254788) is 5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole?
The canonical SMILES for 5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole is CCCCCCCn1nc(-c2ccccc2)nc1F.
What is the InChIKey of 5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole?
The InChIKey is FGKCYDOIINWJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-2-3-4-5-9-12-19-15(16)17-14(18-19)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3.
What are the key properties of 5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole?
5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole has a molecular weight of 261.34 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 175254788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).