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

C17H12ClFN5+ — CID 23158135

IUPAC2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline
SMILESC[N+]1(c2cccnc2F)C=C(c2ccc3nc(Cl)ccc3c2)N=N1
InChIInChI=1S/C17H12ClFN5/c1-24(15-3-2-8-20-17(15)19)10-14(22-23-24)12-4-6-13-11(9-12)5-7-16(18)21-13/h2-10H,1H3/q+1
InChIKeyIAEKTIMDAGFCNJ-UHFFFAOYSA-N
MW340.77 g/mol
LogP4.74
Rot. Bonds2

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

2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline (PubChem CID 23158135) has the molecular formula C17H12ClFN5+ and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline.

Molecular Properties

Compound Name2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline
PubChem CID23158135
Molecular FormulaC17H12ClFN5+
Molecular Weight340.77 g/mol
Exact Mass340.08
IUPAC Name2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline
SMILESC[N+]1(c2cccnc2F)C=C(c2ccc3nc(Cl)ccc3c2)N=N1
InChIInChI=1S/C17H12ClFN5/c1-24(15-3-2-8-20-17(15)19)10-14(22-23-24)12-4-6-13-11(9-12)5-7-16(18)21-13/h2-10H,1H3/q+1
InChIKeyIAEKTIMDAGFCNJ-UHFFFAOYSA-N
XLogP4.74
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline?
The IUPAC name of 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline (CID 23158135) is 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline.
What is the SMILES notation for 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline?
The canonical SMILES for 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline is C[N+]1(c2cccnc2F)C=C(c2ccc3nc(Cl)ccc3c2)N=N1.
What is the InChIKey of 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline?
The InChIKey is IAEKTIMDAGFCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN5/c1-24(15-3-2-8-20-17(15)19)10-14(22-23-24)12-4-6-13-11(9-12)5-7-16(18)21-13/h2-10H,1H3/q+1.
What are the key properties of 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline?
2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline has a molecular weight of 340.77 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(2-fluoro-3-pyridinyl)-1-methyltriazol-1-ium-4-yl]quinoline is sourced from PubChem (CID 23158135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).