2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine

C13H17ClN4 — CID 154686617

IUPAC2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine
SMILESCCC(CC)C(c1ccc(Cl)nc1)n1cncn1
InChIInChI=1S/C13H17ClN4/c1-3-10(4-2)13(18-9-15-8-17-18)11-5-6-12(14)16-7-11/h5-10,13H,3-4H2,1-2H3
InChIKeyDNBBGZTUXUPMOB-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.35
Rot. Bonds5

About 2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine

2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine (PubChem CID 154686617) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine
PubChem CID154686617
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine
SMILESCCC(CC)C(c1ccc(Cl)nc1)n1cncn1
InChIInChI=1S/C13H17ClN4/c1-3-10(4-2)13(18-9-15-8-17-18)11-5-6-12(14)16-7-11/h5-10,13H,3-4H2,1-2H3
InChIKeyDNBBGZTUXUPMOB-UHFFFAOYSA-N
XLogP3.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.35
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-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine?
The IUPAC name of 2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine (CID 154686617) is 2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine.
What is the SMILES notation for 2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine?
The canonical SMILES for 2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine is CCC(CC)C(c1ccc(Cl)nc1)n1cncn1.
What is the InChIKey of 2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine?
The InChIKey is DNBBGZTUXUPMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-3-10(4-2)13(18-9-15-8-17-18)11-5-6-12(14)16-7-11/h5-10,13H,3-4H2,1-2H3.
What are the key properties of 2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine?
2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine has a molecular weight of 264.76 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]pyridine is sourced from PubChem (CID 154686617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).