2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol

C13H14F3N3OS — CID 62399278

IUPAC2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol
SMILESOCCc1cn(CCSc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)10-2-1-3-12(8-10)21-7-5-19-9-11(4-6-20)17-18-19/h1-3,8-9,20H,4-7H2
InChIKeyUOQIRMFZKAPQLG-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.62
Rot. Bonds6

About 2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol

2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol (PubChem CID 62399278) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol
PubChem CID62399278
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol
SMILESOCCc1cn(CCSc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)10-2-1-3-12(8-10)21-7-5-19-9-11(4-6-20)17-18-19/h1-3,8-9,20H,4-7H2
InChIKeyUOQIRMFZKAPQLG-UHFFFAOYSA-N
XLogP2.62
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol (CID 62399278) is 2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol is OCCc1cn(CCSc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol?
The InChIKey is UOQIRMFZKAPQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c14-13(15,16)10-2-1-3-12(8-10)21-7-5-19-9-11(4-6-20)17-18-19/h1-3,8-9,20H,4-7H2.
What are the key properties of 2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol?
2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol has a molecular weight of 317.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol is sourced from PubChem (CID 62399278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).