5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

C16H15ClFN3S — CID 143183483

IUPAC5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1ccc(Sc2ccc3nnc(C(C)C)n3c2Cl)c(F)c1
InChIInChI=1S/C16H15ClFN3S/c1-9(2)16-20-19-14-7-6-13(15(17)21(14)16)22-12-5-4-10(3)8-11(12)18/h4-9H,1-3H3
InChIKeyNPYUCJSNBVUBIT-UHFFFAOYSA-N
MW335.84 g/mol
LogP5.10
Rot. Bonds3

About 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 143183483) has the molecular formula C16H15ClFN3S and a molecular weight of 335.84 g/mol. Its IUPAC name is 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID143183483
Molecular FormulaC16H15ClFN3S
Molecular Weight335.84 g/mol
Exact Mass335.07
IUPAC Name5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1ccc(Sc2ccc3nnc(C(C)C)n3c2Cl)c(F)c1
InChIInChI=1S/C16H15ClFN3S/c1-9(2)16-20-19-14-7-6-13(15(17)21(14)16)22-12-5-4-10(3)8-11(12)18/h4-9H,1-3H3
InChIKeyNPYUCJSNBVUBIT-UHFFFAOYSA-N
XLogP5.10
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.84
LogP ≤ 55.10
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 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (CID 143183483) is 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is Cc1ccc(Sc2ccc3nnc(C(C)C)n3c2Cl)c(F)c1.
What is the InChIKey of 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is NPYUCJSNBVUBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3S/c1-9(2)16-20-19-14-7-6-13(15(17)21(14)16)22-12-5-4-10(3)8-11(12)18/h4-9H,1-3H3.
What are the key properties of 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 335.84 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 143183483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).