3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole

C13H13F4N3S — CID 56793788

IUPAC3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCCC(Sc1nncn1CC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C13H13F4N3S/c1-2-11(9-3-5-10(14)6-4-9)21-12-19-18-8-20(12)7-13(15,16)17/h3-6,8,11H,2,7H2,1H3
InChIKeyNSLQTUDGAWASNN-UHFFFAOYSA-N
MW319.33 g/mol
LogP4.22
Rot. Bonds5

About 3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 56793788) has the molecular formula C13H13F4N3S and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID56793788
Molecular FormulaC13H13F4N3S
Molecular Weight319.33 g/mol
Exact Mass319.08
IUPAC Name3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCCC(Sc1nncn1CC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C13H13F4N3S/c1-2-11(9-3-5-10(14)6-4-9)21-12-19-18-8-20(12)7-13(15,16)17/h3-6,8,11H,2,7H2,1H3
InChIKeyNSLQTUDGAWASNN-UHFFFAOYSA-N
XLogP4.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 56793788) is 3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is CCC(Sc1nncn1CC(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is NSLQTUDGAWASNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3S/c1-2-11(9-3-5-10(14)6-4-9)21-12-19-18-8-20(12)7-13(15,16)17/h3-6,8,11H,2,7H2,1H3.
What are the key properties of 3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 319.33 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 56793788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).