3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

C16H15FN4OS — CID 17395570

IUPAC3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCCOc2ccccc2F)nnc1-c1cccnc1
InChIInChI=1S/C16H15FN4OS/c1-21-15(12-5-4-8-18-11-12)19-20-16(21)23-10-9-22-14-7-3-2-6-13(14)17/h2-8,11H,9-10H2,1H3
InChIKeyMNORHAHNWMHICJ-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.19
Rot. Bonds6

About 3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 17395570) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID17395570
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCCOc2ccccc2F)nnc1-c1cccnc1
InChIInChI=1S/C16H15FN4OS/c1-21-15(12-5-4-8-18-11-12)19-20-16(21)23-10-9-22-14-7-3-2-6-13(14)17/h2-8,11H,9-10H2,1H3
InChIKeyMNORHAHNWMHICJ-UHFFFAOYSA-N
XLogP3.19
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 17395570) is 3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is Cn1c(SCCOc2ccccc2F)nnc1-c1cccnc1.
What is the InChIKey of 3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is MNORHAHNWMHICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS/c1-21-15(12-5-4-8-18-11-12)19-20-16(21)23-10-9-22-14-7-3-2-6-13(14)17/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 330.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 17395570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).