5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole

C16H14FN3S — CID 84603154

IUPAC5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
SMILESCC(Sc1n[nH]c(-c2ccccc2F)n1)c1ccccc1
InChIInChI=1S/C16H14FN3S/c1-11(12-7-3-2-4-8-12)21-16-18-15(19-20-16)13-9-5-6-10-14(13)17/h2-11H,1H3,(H,18,19,20)
InChIKeyFJBGFKGSWOAYHM-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.46
Rot. Bonds4

About 5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole

5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 84603154) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
PubChem CID84603154
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
SMILESCC(Sc1n[nH]c(-c2ccccc2F)n1)c1ccccc1
InChIInChI=1S/C16H14FN3S/c1-11(12-7-3-2-4-8-12)21-16-18-15(19-20-16)13-9-5-6-10-14(13)17/h2-11H,1H3,(H,18,19,20)
InChIKeyFJBGFKGSWOAYHM-UHFFFAOYSA-N
XLogP4.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole (CID 84603154) is 5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole is CC(Sc1n[nH]c(-c2ccccc2F)n1)c1ccccc1.
What is the InChIKey of 5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is FJBGFKGSWOAYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c1-11(12-7-3-2-4-8-12)21-16-18-15(19-20-16)13-9-5-6-10-14(13)17/h2-11H,1H3,(H,18,19,20).
What are the key properties of 5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole?
5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 299.37 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 84603154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).