2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol

C12H12F3N3OS — CID 107045943

IUPAC2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
SMILESCn1cc(CC(O)c2ccc(SC(F)(F)F)cc2)nn1
InChIInChI=1S/C12H12F3N3OS/c1-18-7-9(16-17-18)6-11(19)8-2-4-10(5-3-8)20-12(13,14)15/h2-5,7,11,19H,6H2,1H3
InChIKeyVRBWAKQKDVGXLD-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.70
Rot. Bonds4

About 2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol

2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol (PubChem CID 107045943) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
PubChem CID107045943
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
SMILESCn1cc(CC(O)c2ccc(SC(F)(F)F)cc2)nn1
InChIInChI=1S/C12H12F3N3OS/c1-18-7-9(16-17-18)6-11(19)8-2-4-10(5-3-8)20-12(13,14)15/h2-5,7,11,19H,6H2,1H3
InChIKeyVRBWAKQKDVGXLD-UHFFFAOYSA-N
XLogP2.70
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol
CID 171348417
(1-(4-(trifluoromethylthio)benzyl)-1H-1,2,3-triazol-4-yl)methanol
CID 67548833
(4-Fluorophenyl)(1-methyl-1H-1,2,3-triazol-4-yl)methanol
CID 124180140
(1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol
CID 143101178
2-(4-Butyltriazol-1-yl)-1-phenylethanol
CID 135002533
[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)triazol-4-yl]-phenylmethanol
CID 11387984
2-[1-[2-[3-(Trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol
CID 62399278
(2-Methylpyrazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63963695
Pyrazin-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63969212
1-[1-[2-[3-(Trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol
CID 81436231
2-(1-Methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 82869200
3-(2-Methylpyrazol-3-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 103006138

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol?
The IUPAC name of 2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol (CID 107045943) is 2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol?
The canonical SMILES for 2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol is Cn1cc(CC(O)c2ccc(SC(F)(F)F)cc2)nn1.
What is the InChIKey of 2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol?
The InChIKey is VRBWAKQKDVGXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c1-18-7-9(16-17-18)6-11(19)8-2-4-10(5-3-8)20-12(13,14)15/h2-5,7,11,19H,6H2,1H3.
What are the key properties of 2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol?
2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol has a molecular weight of 303.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 107045943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).