[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol

C11H10F3N3OS — CID 67548833

IUPAC[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol
SMILESOCc1cn(Cc2ccc(SC(F)(F)F)cc2)nn1
InChIInChI=1S/C11H10F3N3OS/c12-11(13,14)19-10-3-1-8(2-4-10)5-17-6-9(7-18)15-16-17/h1-4,6,18H,5,7H2
InChIKeyUDXSFECRHHDZPG-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.43
Rot. Bonds4

About [1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol

[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol (PubChem CID 67548833) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is [1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol
PubChem CID67548833
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol
SMILESOCc1cn(Cc2ccc(SC(F)(F)F)cc2)nn1
InChIInChI=1S/C11H10F3N3OS/c12-11(13,14)19-10-3-1-8(2-4-10)5-17-6-9(7-18)15-16-17/h1-4,6,18H,5,7H2
InChIKeyUDXSFECRHHDZPG-UHFFFAOYSA-N
XLogP2.43
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol?
The IUPAC name of [1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol (CID 67548833) is [1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol is OCc1cn(Cc2ccc(SC(F)(F)F)cc2)nn1.
What is the InChIKey of [1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol?
The InChIKey is UDXSFECRHHDZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c12-11(13,14)19-10-3-1-8(2-4-10)5-17-6-9(7-18)15-16-17/h1-4,6,18H,5,7H2.
What are the key properties of [1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol?
[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol has a molecular weight of 289.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]triazol-4-yl]methanol is sourced from PubChem (CID 67548833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).