6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

C15H11F4N3S — CID 11588153

IUPAC6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1nnc2cc(F)c(Sc3ccc(F)cc3F)c(F)n12
InChIInChI=1S/C15H11F4N3S/c1-7(2)15-21-20-12-6-10(18)13(14(19)22(12)15)23-11-4-3-8(16)5-9(11)17/h3-7H,1-2H3
InChIKeyJAQPSBMNRMXDKB-UHFFFAOYSA-N
MW341.33 g/mol
LogP4.56
Rot. Bonds3

About 6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 11588153) has the molecular formula C15H11F4N3S and a molecular weight of 341.33 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID11588153
Molecular FormulaC15H11F4N3S
Molecular Weight341.33 g/mol
Exact Mass341.06
IUPAC Name6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1nnc2cc(F)c(Sc3ccc(F)cc3F)c(F)n12
InChIInChI=1S/C15H11F4N3S/c1-7(2)15-21-20-12-6-10(18)13(14(19)22(12)15)23-11-4-3-8(16)5-9(11)17/h3-7H,1-2H3
InChIKeyJAQPSBMNRMXDKB-UHFFFAOYSA-N
XLogP4.56
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 54.56
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 6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (CID 11588153) is 6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is CC(C)c1nnc2cc(F)c(Sc3ccc(F)cc3F)c(F)n12.
What is the InChIKey of 6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is JAQPSBMNRMXDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3S/c1-7(2)15-21-20-12-6-10(18)13(14(19)22(12)15)23-11-4-3-8(16)5-9(11)17/h3-7H,1-2H3.
What are the key properties of 6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 341.33 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)sulfanyl-5,7-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 11588153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).