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

C21H19FN4 — CID 71561284

IUPAC3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline
SMILESCCCCc1cc2ccccc2nc1-c1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C21H19FN4/c1-2-3-6-16-13-15-7-4-5-8-19(15)23-21(16)20-14-26(25-24-20)18-11-9-17(22)10-12-18/h4-5,7-14H,2-3,6H2,1H3
InChIKeyHOBYAONPPYMRCI-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.96
Rot. Bonds5

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

3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline (PubChem CID 71561284) has the molecular formula C21H19FN4 and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline.

Molecular Properties

Compound Name3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline
PubChem CID71561284
Molecular FormulaC21H19FN4
Molecular Weight346.41 g/mol
Exact Mass346.16
IUPAC Name3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline
SMILESCCCCc1cc2ccccc2nc1-c1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C21H19FN4/c1-2-3-6-16-13-15-7-4-5-8-19(15)23-21(16)20-14-26(25-24-20)18-11-9-17(22)10-12-18/h4-5,7-14H,2-3,6H2,1H3
InChIKeyHOBYAONPPYMRCI-UHFFFAOYSA-N
XLogP4.96
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline?
The IUPAC name of 3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline (CID 71561284) is 3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline.
What is the SMILES notation for 3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline?
The canonical SMILES for 3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline is CCCCc1cc2ccccc2nc1-c1cn(-c2ccc(F)cc2)nn1.
What is the InChIKey of 3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline?
The InChIKey is HOBYAONPPYMRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4/c1-2-3-6-16-13-15-7-4-5-8-19(15)23-21(16)20-14-26(25-24-20)18-11-9-17(22)10-12-18/h4-5,7-14H,2-3,6H2,1H3.
What are the key properties of 3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline?
3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline has a molecular weight of 346.41 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[1-(4-fluorophenyl)triazol-4-yl]quinoline is sourced from PubChem (CID 71561284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).