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

C12H12F3N3OS — CID 62400741

IUPAC[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol
SMILESOCc1cn(CCSc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)9-2-1-3-11(6-9)20-5-4-18-7-10(8-19)16-17-18/h1-3,6-7,19H,4-5,8H2
InChIKeyDXNRKPUYTQCOOU-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.58
Rot. Bonds5

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

[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol (PubChem CID 62400741) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol
PubChem CID62400741
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol
SMILESOCc1cn(CCSc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)9-2-1-3-11(6-9)20-5-4-18-7-10(8-19)16-17-18/h1-3,6-7,19H,4-5,8H2
InChIKeyDXNRKPUYTQCOOU-UHFFFAOYSA-N
XLogP2.58
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol?
The IUPAC name of [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol (CID 62400741) is [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol is OCc1cn(CCSc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol?
The InChIKey is DXNRKPUYTQCOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c13-12(14,15)9-2-1-3-11(6-9)20-5-4-18-7-10(8-19)16-17-18/h1-3,6-7,19H,4-5,8H2.
What are the key properties of [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol?
[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol has a molecular weight of 303.31 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol is sourced from PubChem (CID 62400741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).