8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine

C16H18FN5 — CID 133368296

IUPAC8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine
SMILESCc1cc(NCCCCn2cnnc2)c2cccc(F)c2n1
InChIInChI=1S/C16H18FN5/c1-12-9-15(13-5-4-6-14(17)16(13)21-12)18-7-2-3-8-22-10-19-20-11-22/h4-6,9-11H,2-3,7-8H2,1H3,(H,18,21)
InChIKeyRKQSIVKIUPSKGW-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.17
Rot. Bonds6

About 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine

8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine (PubChem CID 133368296) has the molecular formula C16H18FN5 and a molecular weight of 299.35 g/mol. Its IUPAC name is 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine.

Molecular Properties

Compound Name8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine
PubChem CID133368296
Molecular FormulaC16H18FN5
Molecular Weight299.35 g/mol
Exact Mass299.15
IUPAC Name8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine
SMILESCc1cc(NCCCCn2cnnc2)c2cccc(F)c2n1
InChIInChI=1S/C16H18FN5/c1-12-9-15(13-5-4-6-14(17)16(13)21-12)18-7-2-3-8-22-10-19-20-11-22/h4-6,9-11H,2-3,7-8H2,1H3,(H,18,21)
InChIKeyRKQSIVKIUPSKGW-UHFFFAOYSA-N
XLogP3.17
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine?
The IUPAC name of 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine (CID 133368296) is 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine.
What is the SMILES notation for 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine?
The canonical SMILES for 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine is Cc1cc(NCCCCn2cnnc2)c2cccc(F)c2n1.
What is the InChIKey of 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine?
The InChIKey is RKQSIVKIUPSKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5/c1-12-9-15(13-5-4-6-14(17)16(13)21-12)18-7-2-3-8-22-10-19-20-11-22/h4-6,9-11H,2-3,7-8H2,1H3,(H,18,21).
What are the key properties of 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine?
8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine has a molecular weight of 299.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine is sourced from PubChem (CID 133368296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).