2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine

C14H19FN4O2S — CID 167904936

IUPAC2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine
SMILESCc1cc(F)ncc1CS(=O)(=O)Cc1ncnn1CC(C)C
InChIInChI=1S/C14H19FN4O2S/c1-10(2)6-19-14(17-9-18-19)8-22(20,21)7-12-5-16-13(15)4-11(12)3/h4-5,9-10H,6-8H2,1-3H3
InChIKeyHSEIXLJBVFOHMU-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.89
Rot. Bonds6

About 2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine

2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine (PubChem CID 167904936) has the molecular formula C14H19FN4O2S and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine
PubChem CID167904936
Molecular FormulaC14H19FN4O2S
Molecular Weight326.40 g/mol
Exact Mass326.12
IUPAC Name2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine
SMILESCc1cc(F)ncc1CS(=O)(=O)Cc1ncnn1CC(C)C
InChIInChI=1S/C14H19FN4O2S/c1-10(2)6-19-14(17-9-18-19)8-22(20,21)7-12-5-16-13(15)4-11(12)3/h4-5,9-10H,6-8H2,1-3H3
InChIKeyHSEIXLJBVFOHMU-UHFFFAOYSA-N
XLogP1.89
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine?
The IUPAC name of 2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine (CID 167904936) is 2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine.
What is the SMILES notation for 2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine?
The canonical SMILES for 2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine is Cc1cc(F)ncc1CS(=O)(=O)Cc1ncnn1CC(C)C.
What is the InChIKey of 2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine?
The InChIKey is HSEIXLJBVFOHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O2S/c1-10(2)6-19-14(17-9-18-19)8-22(20,21)7-12-5-16-13(15)4-11(12)3/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of 2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine?
2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine has a molecular weight of 326.40 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine is sourced from PubChem (CID 167904936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).