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

C14H12FN3OS2 — CID 5202638

IUPAC3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESFc1ccccc1OCCSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C14H12FN3OS2/c15-10-4-1-2-5-11(10)19-7-9-21-14-16-13(17-18-14)12-6-3-8-20-12/h1-6,8H,7,9H2,(H,16,17,18)
InChIKeyQDFSPVPLDLILBW-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.84
Rot. Bonds6

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

3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 5202638) has the molecular formula C14H12FN3OS2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID5202638
Molecular FormulaC14H12FN3OS2
Molecular Weight321.40 g/mol
Exact Mass321.04
IUPAC Name3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESFc1ccccc1OCCSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C14H12FN3OS2/c15-10-4-1-2-5-11(10)19-7-9-21-14-16-13(17-18-14)12-6-3-8-20-12/h1-6,8H,7,9H2,(H,16,17,18)
InChIKeyQDFSPVPLDLILBW-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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Related Compounds

4-methylphenyl 2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl ether
CID 1781525
5-[3-[(4-methylphenyl)methoxy]-2-thiophenyl]-3-(methylthio)-1H-1,2,4-triazole
CID 1485914
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 4879227
3-[2-(4-Fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 2408776
3-[(4-Fluorophenoxy)methyl]-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6471608
2-(4-fluorophenoxy)-4-methoxy-6-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine
CID 141930833
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 4043571
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 4781104
6-[(4-Fluorophenoxy)methyl]-3-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4896959
3-[3-(4-Fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 7240334
3-[(3-Fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 7300198
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7456694

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole (CID 5202638) is 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole is Fc1ccccc1OCCSc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is QDFSPVPLDLILBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS2/c15-10-4-1-2-5-11(10)19-7-9-21-14-16-13(17-18-14)12-6-3-8-20-12/h1-6,8H,7,9H2,(H,16,17,18).
What are the key properties of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
3-[2-(2-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-(2-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 5202638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).