3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole

C13H16FN3O2S — CID 47003904

IUPAC3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SCc1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FN3O2S/c1-18-6-5-17-9-15-16-13(17)20-8-10-3-4-12(19-2)11(14)7-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyXGJGGVPYNLLECG-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.36
Rot. Bonds7

About 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 47003904) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID47003904
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SCc1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FN3O2S/c1-18-6-5-17-9-15-16-13(17)20-8-10-3-4-12(19-2)11(14)7-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyXGJGGVPYNLLECG-UHFFFAOYSA-N
XLogP2.36
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole (CID 47003904) is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1cnnc1SCc1ccc(OC)c(F)c1.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is XGJGGVPYNLLECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-18-6-5-17-9-15-16-13(17)20-8-10-3-4-12(19-2)11(14)7-10/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 297.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 47003904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).