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

C13H13Cl2FN4 — CID 167404244

IUPAC2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine
SMILESCn1cnnc1C(F)C1(c2cc(Cl)nc(Cl)c2)CCC1
InChIInChI=1S/C13H13Cl2FN4/c1-20-7-17-19-12(20)11(16)13(3-2-4-13)8-5-9(14)18-10(15)6-8/h5-7,11H,2-4H2,1H3
InChIKeySDRXNTPABLNWBI-UHFFFAOYSA-N
MW315.18 g/mol
LogP3.65
Rot. Bonds3

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

2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine (PubChem CID 167404244) has the molecular formula C13H13Cl2FN4 and a molecular weight of 315.18 g/mol. Its IUPAC name is 2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine.

Molecular Properties

Compound Name2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine
PubChem CID167404244
Molecular FormulaC13H13Cl2FN4
Molecular Weight315.18 g/mol
Exact Mass314.05
IUPAC Name2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine
SMILESCn1cnnc1C(F)C1(c2cc(Cl)nc(Cl)c2)CCC1
InChIInChI=1S/C13H13Cl2FN4/c1-20-7-17-19-12(20)11(16)13(3-2-4-13)8-5-9(14)18-10(15)6-8/h5-7,11H,2-4H2,1H3
InChIKeySDRXNTPABLNWBI-UHFFFAOYSA-N
XLogP3.65
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 53.65
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-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine?
The IUPAC name of 2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine (CID 167404244) is 2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine.
What is the SMILES notation for 2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine?
The canonical SMILES for 2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine is Cn1cnnc1C(F)C1(c2cc(Cl)nc(Cl)c2)CCC1.
What is the InChIKey of 2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine?
The InChIKey is SDRXNTPABLNWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN4/c1-20-7-17-19-12(20)11(16)13(3-2-4-13)8-5-9(14)18-10(15)6-8/h5-7,11H,2-4H2,1H3.
What are the key properties of 2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine?
2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine has a molecular weight of 315.18 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine is sourced from PubChem (CID 167404244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).