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

C10H8F3N3S — CID 5273662

IUPAC5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESFC(F)(F)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C10H8F3N3S/c11-10(12,13)8-3-1-7(2-4-8)5-17-9-14-6-15-16-9/h1-4,6H,5H2,(H,14,15,16)
InChIKeyGAVCBTAAETXETA-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.12
Rot. Bonds3

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

5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 5273662) has the molecular formula C10H8F3N3S and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID5273662
Molecular FormulaC10H8F3N3S
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESFC(F)(F)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C10H8F3N3S/c11-10(12,13)8-3-1-7(2-4-8)5-17-9-14-6-15-16-9/h1-4,6H,5H2,(H,14,15,16)
InChIKeyGAVCBTAAETXETA-UHFFFAOYSA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (CID 5273662) is 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is FC(F)(F)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is GAVCBTAAETXETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S/c11-10(12,13)8-3-1-7(2-4-8)5-17-9-14-6-15-16-9/h1-4,6H,5H2,(H,14,15,16).
What are the key properties of 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 259.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 5273662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).