2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline

C17H11ClFN5 — CID 11416505

IUPAC2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline
SMILESCc1c(-c2ccc3nc(Cl)ccc3c2)nnn1-c1cccnc1F
InChIInChI=1S/C17H11ClFN5/c1-10-16(22-23-24(10)14-3-2-8-20-17(14)19)12-4-6-13-11(9-12)5-7-15(18)21-13/h2-9H,1H3
InChIKeyVNSVHCDJPQDWRT-UHFFFAOYSA-N
MW339.76 g/mol
LogP3.98
Rot. Bonds2

About 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline

2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline (PubChem CID 11416505) has the molecular formula C17H11ClFN5 and a molecular weight of 339.76 g/mol. Its IUPAC name is 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline.

Molecular Properties

Compound Name2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline
PubChem CID11416505
Molecular FormulaC17H11ClFN5
Molecular Weight339.76 g/mol
Exact Mass339.07
IUPAC Name2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline
SMILESCc1c(-c2ccc3nc(Cl)ccc3c2)nnn1-c1cccnc1F
InChIInChI=1S/C17H11ClFN5/c1-10-16(22-23-24(10)14-3-2-8-20-17(14)19)12-4-6-13-11(9-12)5-7-15(18)21-13/h2-9H,1H3
InChIKeyVNSVHCDJPQDWRT-UHFFFAOYSA-N
XLogP3.98
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline?
The IUPAC name of 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline (CID 11416505) is 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline.
What is the SMILES notation for 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline?
The canonical SMILES for 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline is Cc1c(-c2ccc3nc(Cl)ccc3c2)nnn1-c1cccnc1F.
What is the InChIKey of 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline?
The InChIKey is VNSVHCDJPQDWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5/c1-10-16(22-23-24(10)14-3-2-8-20-17(14)19)12-4-6-13-11(9-12)5-7-15(18)21-13/h2-9H,1H3.
What are the key properties of 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline?
2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline has a molecular weight of 339.76 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]quinoline is sourced from PubChem (CID 11416505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).