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

C16H15FN4OS — CID 2432757

IUPAC4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCCOc2ccc(F)cc2)nnc1-c1ccncc1
InChIInChI=1S/C16H15FN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-11-10-22-14-4-2-13(17)3-5-14/h2-9H,10-11H2,1H3
InChIKeyGEUZSJRRAXPRRZ-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.19
Rot. Bonds6

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

4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 2432757) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID2432757
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCCOc2ccc(F)cc2)nnc1-c1ccncc1
InChIInChI=1S/C16H15FN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-11-10-22-14-4-2-13(17)3-5-14/h2-9H,10-11H2,1H3
InChIKeyGEUZSJRRAXPRRZ-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 4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 2432757) is 4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is Cn1c(SCCOc2ccc(F)cc2)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is GEUZSJRRAXPRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-11-10-22-14-4-2-13(17)3-5-14/h2-9H,10-11H2,1H3.
What are the key properties of 4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[2-(4-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 4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2432757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).