3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole

C16H14FN3OS — CID 4043571

IUPAC3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
SMILESFc1ccccc1OCCSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C16H14FN3OS/c17-13-8-4-5-9-14(13)21-10-11-22-16-18-15(19-20-16)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19,20)
InChIKeyNNBRAMBHPHTWAA-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.78
Rot. Bonds6

About 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole

3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole (PubChem CID 4043571) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
PubChem CID4043571
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
SMILESFc1ccccc1OCCSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C16H14FN3OS/c17-13-8-4-5-9-14(13)21-10-11-22-16-18-15(19-20-16)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19,20)
InChIKeyNNBRAMBHPHTWAA-UHFFFAOYSA-N
XLogP3.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole (CID 4043571) is 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole is Fc1ccccc1OCCSc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
The InChIKey is NNBRAMBHPHTWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-13-8-4-5-9-14(13)21-10-11-22-16-18-15(19-20-16)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19,20).
What are the key properties of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole has a molecular weight of 315.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 4043571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).