3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole

C16H13BrFN3OS — CID 8954102

IUPAC3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2n[nH]c(-c3ccccc3F)n2)cc1Br
InChIInChI=1S/C16H13BrFN3OS/c1-22-14-7-6-10(8-12(14)17)9-23-16-19-15(20-21-16)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,19,20,21)
InChIKeyFWKMUOGITFOUHG-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.67
Rot. Bonds5

About 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole

3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole (PubChem CID 8954102) has the molecular formula C16H13BrFN3OS and a molecular weight of 394.27 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
PubChem CID8954102
Molecular FormulaC16H13BrFN3OS
Molecular Weight394.27 g/mol
Exact Mass392.99
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2n[nH]c(-c3ccccc3F)n2)cc1Br
InChIInChI=1S/C16H13BrFN3OS/c1-22-14-7-6-10(8-12(14)17)9-23-16-19-15(20-21-16)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,19,20,21)
InChIKeyFWKMUOGITFOUHG-UHFFFAOYSA-N
XLogP4.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole (CID 8954102) is 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole is COc1ccc(CSc2n[nH]c(-c3ccccc3F)n2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
The InChIKey is FWKMUOGITFOUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3OS/c1-22-14-7-6-10(8-12(14)17)9-23-16-19-15(20-21-16)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,19,20,21).
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole has a molecular weight of 394.27 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 8954102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).