6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile

C17H17FN6 — CID 133325446

IUPAC6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(NCCCCn3cnnc3)c(C#N)cnc12
InChIInChI=1S/C17H17FN6/c1-12-6-14(18)7-15-16(12)21-9-13(8-19)17(15)20-4-2-3-5-24-10-22-23-11-24/h6-7,9-11H,2-5H2,1H3,(H,20,21)
InChIKeyGQWBAPLTXUNJCM-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.04
Rot. Bonds6

About 6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile

6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile (PubChem CID 133325446) has the molecular formula C17H17FN6 and a molecular weight of 324.36 g/mol. Its IUPAC name is 6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile
PubChem CID133325446
Molecular FormulaC17H17FN6
Molecular Weight324.36 g/mol
Exact Mass324.15
IUPAC Name6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(NCCCCn3cnnc3)c(C#N)cnc12
InChIInChI=1S/C17H17FN6/c1-12-6-14(18)7-15-16(12)21-9-13(8-19)17(15)20-4-2-3-5-24-10-22-23-11-24/h6-7,9-11H,2-5H2,1H3,(H,20,21)
InChIKeyGQWBAPLTXUNJCM-UHFFFAOYSA-N
XLogP3.04
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-8-methyl-4-(4-morpholin-4-ylbutylamino)quinoline-3-carbonitrile
CID 133317226
6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile
CID 133381697
4-(2-cyclopropylethylamino)-6-fluoro-8-methylquinoline-3-carbonitrile
CID 133324355
4-[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]-N-cyclopropylbutanamide
CID 133317005
6-fluoro-8-methyl-4-[(3-methyloxetan-3-yl)methylamino]quinoline-3-carbonitrile
CID 133352960
6-fluoro-8-methyl-4-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethylamino]quinoline-3-carbonitrile
CID 133354374
6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
CID 133449212
6,8-dimethyl-4-(4-methylsulfanylbutylamino)quinoline-3-carbonitrile
CID 166216006
4-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]oxane-4-carboxamide
CID 133430686
6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile
CID 133319660
6-fluoro-4-[(2-hydroxy-2-phenylethyl)amino]-8-methylquinoline-3-carbonitrile
CID 166214969
3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile
CID 133325276

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile (CID 133325446) is 6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile is Cc1cc(F)cc2c(NCCCCn3cnnc3)c(C#N)cnc12.
What is the InChIKey of 6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile?
The InChIKey is GQWBAPLTXUNJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6/c1-12-6-14(18)7-15-16(12)21-9-13(8-19)17(15)20-4-2-3-5-24-10-22-23-11-24/h6-7,9-11H,2-5H2,1H3,(H,20,21).
What are the key properties of 6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile?
6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile has a molecular weight of 324.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 133325446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).