2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine

C12H11Cl2FN4 — CID 171854196

IUPAC2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine
SMILESCn1cnnc1C1(c2cc(Cl)nc(Cl)c2)CC(F)C1
InChIInChI=1S/C12H11Cl2FN4/c1-19-6-16-18-11(19)12(4-8(15)5-12)7-2-9(13)17-10(14)3-7/h2-3,6,8H,4-5H2,1H3
InChIKeyANLIMFJAOXTPCR-UHFFFAOYSA-N
MW301.15 g/mol
LogP2.93
Rot. Bonds2

About 2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine

2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine (PubChem CID 171854196) has the molecular formula C12H11Cl2FN4 and a molecular weight of 301.15 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine.

Molecular Properties

Compound Name2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine
PubChem CID171854196
Molecular FormulaC12H11Cl2FN4
Molecular Weight301.15 g/mol
Exact Mass300.03
IUPAC Name2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine
SMILESCn1cnnc1C1(c2cc(Cl)nc(Cl)c2)CC(F)C1
InChIInChI=1S/C12H11Cl2FN4/c1-19-6-16-18-11(19)12(4-8(15)5-12)7-2-9(13)17-10(14)3-7/h2-3,6,8H,4-5H2,1H3
InChIKeyANLIMFJAOXTPCR-UHFFFAOYSA-N
XLogP2.93
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine?
The IUPAC name of 2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine (CID 171854196) is 2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine.
What is the SMILES notation for 2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine?
The canonical SMILES for 2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine is Cn1cnnc1C1(c2cc(Cl)nc(Cl)c2)CC(F)C1.
What is the InChIKey of 2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine?
The InChIKey is ANLIMFJAOXTPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN4/c1-19-6-16-18-11(19)12(4-8(15)5-12)7-2-9(13)17-10(14)3-7/h2-3,6,8H,4-5H2,1H3.
What are the key properties of 2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine?
2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine has a molecular weight of 301.15 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine is sourced from PubChem (CID 171854196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).