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

C13H7F4N5S — CID 133370833

IUPAC2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESCn1c(Sc2c(F)c(F)nc(F)c2F)nnc1-c1ccncc1
InChIInChI=1S/C13H7F4N5S/c1-22-12(6-2-4-18-5-3-6)20-21-13(22)23-9-7(14)10(16)19-11(17)8(9)15/h2-5H,1H3
InChIKeyDCIZVWKNXFGAAA-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.98
Rot. Bonds3

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

2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine (PubChem CID 133370833) has the molecular formula C13H7F4N5S and a molecular weight of 341.29 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
PubChem CID133370833
Molecular FormulaC13H7F4N5S
Molecular Weight341.29 g/mol
Exact Mass341.04
IUPAC Name2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESCn1c(Sc2c(F)c(F)nc(F)c2F)nnc1-c1ccncc1
InChIInChI=1S/C13H7F4N5S/c1-22-12(6-2-4-18-5-3-6)20-21-13(22)23-9-7(14)10(16)19-11(17)8(9)15/h2-5H,1H3
InChIKeyDCIZVWKNXFGAAA-UHFFFAOYSA-N
XLogP2.98
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetrafluoro-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 133370858
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133432792
4-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 656146
1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110883435
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7174259
4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline
CID 24566166
7-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133426922
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895146
1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8676107
2,3,5,6-tetrafluoro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 133370869
6-methyl-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinazoline
CID 133426925

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine (CID 133370833) is 2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine is Cn1c(Sc2c(F)c(F)nc(F)c2F)nnc1-c1ccncc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The InChIKey is DCIZVWKNXFGAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4N5S/c1-22-12(6-2-4-18-5-3-6)20-21-13(22)23-9-7(14)10(16)19-11(17)8(9)15/h2-5H,1H3.
What are the key properties of 2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine has a molecular weight of 341.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine is sourced from PubChem (CID 133370833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).