2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine

C13H5F5N4S — CID 133371013

IUPAC2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine
SMILESFc1ccccc1-c1nc(Sc2c(F)c(F)nc(F)c2F)n[nH]1
InChIInChI=1S/C13H5F5N4S/c14-6-4-2-1-3-5(6)12-20-13(22-21-12)23-9-7(15)10(17)19-11(18)8(9)16/h1-4H,(H,20,21,22)
InChIKeyOYZDBVSWXRQULX-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.71
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine

2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine (PubChem CID 133371013) has the molecular formula C13H5F5N4S and a molecular weight of 344.27 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine
PubChem CID133371013
Molecular FormulaC13H5F5N4S
Molecular Weight344.27 g/mol
Exact Mass344.02
IUPAC Name2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine
SMILESFc1ccccc1-c1nc(Sc2c(F)c(F)nc(F)c2F)n[nH]1
InChIInChI=1S/C13H5F5N4S/c14-6-4-2-1-3-5(6)12-20-13(22-21-12)23-9-7(15)10(17)19-11(18)8(9)16/h1-4H,(H,20,21,22)
InChIKeyOYZDBVSWXRQULX-UHFFFAOYSA-N
XLogP3.71
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine
CID 133371012
5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
CID 84603154
5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole
CID 60529871
methyl 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7770670
3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
CID 60558864
5-(2-fluorophenyl)-3-phenyl-1H-1,2,4-triazole
CID 61343278
2,3,5,6-tetrafluoro-4-(2-fluorophenyl)pyridine
CID 46313127
N,N-diethyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398414
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51235708
4-fluoro-N'-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 41237182
1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40769995
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39606527

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine (CID 133371013) is 2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine is Fc1ccccc1-c1nc(Sc2c(F)c(F)nc(F)c2F)n[nH]1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The InChIKey is OYZDBVSWXRQULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F5N4S/c14-6-4-2-1-3-5(6)12-20-13(22-21-12)23-9-7(15)10(17)19-11(18)8(9)16/h1-4H,(H,20,21,22).
What are the key properties of 2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine?
2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine has a molecular weight of 344.27 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine is sourced from PubChem (CID 133371013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).