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

C14H12FN3OS2 — CID 7456694

IUPAC3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESFc1ccc(OCCSc2n[nH]c(-c3cccs3)n2)cc1
InChIInChI=1S/C14H12FN3OS2/c15-10-3-5-11(6-4-10)19-7-9-21-14-16-13(17-18-14)12-2-1-8-20-12/h1-6,8H,7,9H2,(H,16,17,18)
InChIKeyFCGRZBRUIHEIKB-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.84
Rot. Bonds6

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

3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 7456694) has the molecular formula C14H12FN3OS2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID7456694
Molecular FormulaC14H12FN3OS2
Molecular Weight321.40 g/mol
Exact Mass321.04
IUPAC Name3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESFc1ccc(OCCSc2n[nH]c(-c3cccs3)n2)cc1
InChIInChI=1S/C14H12FN3OS2/c15-10-3-5-11(6-4-10)19-7-9-21-14-16-13(17-18-14)12-2-1-8-20-12/h1-6,8H,7,9H2,(H,16,17,18)
InChIKeyFCGRZBRUIHEIKB-UHFFFAOYSA-N
XLogP3.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole (CID 7456694) is 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole is Fc1ccc(OCCSc2n[nH]c(-c3cccs3)n2)cc1.
What is the InChIKey of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is FCGRZBRUIHEIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS2/c15-10-3-5-11(6-4-10)19-7-9-21-14-16-13(17-18-14)12-2-1-8-20-12/h1-6,8H,7,9H2,(H,16,17,18).
What are the key properties of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 321.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 7456694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).