2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline

C22H21FN4 — CID 71561285

IUPAC2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline
SMILESCCCCCc1cc2ccccc2nc1-c1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C22H21FN4/c1-2-3-4-8-17-14-16-7-5-6-9-20(16)24-22(17)21-15-27(26-25-21)19-12-10-18(23)11-13-19/h5-7,9-15H,2-4,8H2,1H3
InChIKeyUCZFLUTZJYNSJY-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.35
Rot. Bonds6

About 2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline

2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline (PubChem CID 71561285) has the molecular formula C22H21FN4 and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline
PubChem CID71561285
Molecular FormulaC22H21FN4
Molecular Weight360.44 g/mol
Exact Mass360.18
IUPAC Name2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline
SMILESCCCCCc1cc2ccccc2nc1-c1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C22H21FN4/c1-2-3-4-8-17-14-16-7-5-6-9-20(16)24-22(17)21-15-27(26-25-21)19-12-10-18(23)11-13-19/h5-7,9-15H,2-4,8H2,1H3
InChIKeyUCZFLUTZJYNSJY-UHFFFAOYSA-N
XLogP5.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline?
The IUPAC name of 2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline (CID 71561285) is 2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline.
What is the SMILES notation for 2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline?
The canonical SMILES for 2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline is CCCCCc1cc2ccccc2nc1-c1cn(-c2ccc(F)cc2)nn1.
What is the InChIKey of 2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline?
The InChIKey is UCZFLUTZJYNSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4/c1-2-3-4-8-17-14-16-7-5-6-9-20(16)24-22(17)21-15-27(26-25-21)19-12-10-18(23)11-13-19/h5-7,9-15H,2-4,8H2,1H3.
What are the key properties of 2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline?
2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline has a molecular weight of 360.44 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)triazol-4-yl]-3-pentylquinoline is sourced from PubChem (CID 71561285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).