5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

C10H8F3N3S — CID 168984045

IUPAC5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCSc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3S/c1-17-8-3-6(9-14-5-15-16-9)2-7(4-8)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyFEGZBSLUKAVILT-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.21
Rot. Bonds2

About 5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 168984045) has the molecular formula C10H8F3N3S and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
PubChem CID168984045
Molecular FormulaC10H8F3N3S
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCSc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3S/c1-17-8-3-6(9-14-5-15-16-9)2-7(4-8)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyFEGZBSLUKAVILT-UHFFFAOYSA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (CID 168984045) is 5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is CSc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is FEGZBSLUKAVILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S/c1-17-8-3-6(9-14-5-15-16-9)2-7(4-8)10(11,12)13/h2-5H,1H3,(H,14,15,16).
What are the key properties of 5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 259.26 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 168984045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).