2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine

C14H14Cl2N4S — CID 130364508

IUPAC2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESClc1ccc(Sc2nnc(C3CCC3)n2C2CC2)c(Cl)n1
InChIInChI=1S/C14H14Cl2N4S/c15-11-7-6-10(12(16)17-11)21-14-19-18-13(8-2-1-3-8)20(14)9-4-5-9/h6-9H,1-5H2
InChIKeyYEIQEJUXZULSRQ-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.73
Rot. Bonds4

About 2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine

2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine (PubChem CID 130364508) has the molecular formula C14H14Cl2N4S and a molecular weight of 341.27 g/mol. Its IUPAC name is 2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine.

Molecular Properties

Compound Name2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine
PubChem CID130364508
Molecular FormulaC14H14Cl2N4S
Molecular Weight341.27 g/mol
Exact Mass340.03
IUPAC Name2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESClc1ccc(Sc2nnc(C3CCC3)n2C2CC2)c(Cl)n1
InChIInChI=1S/C14H14Cl2N4S/c15-11-7-6-10(12(16)17-11)21-14-19-18-13(8-2-1-3-8)20(14)9-4-5-9/h6-9H,1-5H2
InChIKeyYEIQEJUXZULSRQ-UHFFFAOYSA-N
XLogP4.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.73
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 2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The IUPAC name of 2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine (CID 130364508) is 2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine.
What is the SMILES notation for 2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The canonical SMILES for 2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine is Clc1ccc(Sc2nnc(C3CCC3)n2C2CC2)c(Cl)n1.
What is the InChIKey of 2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The InChIKey is YEIQEJUXZULSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4S/c15-11-7-6-10(12(16)17-11)21-14-19-18-13(8-2-1-3-8)20(14)9-4-5-9/h6-9H,1-5H2.
What are the key properties of 2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine has a molecular weight of 341.27 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine is sourced from PubChem (CID 130364508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).