(2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol

C12H12F3N3OS — CID 99832805

IUPAC(2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol
SMILESO[C@H](CSCc1ncn(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)10(19)6-20-7-11-16-8-18(17-11)9-4-2-1-3-5-9/h1-5,8,10,19H,6-7H2/t10-/m1/s1
InChIKeyQGYMYMVAFKEVQA-SNVBAGLBSA-N
MW303.31 g/mol
LogP2.42
Rot. Bonds5

About (2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol

(2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol (PubChem CID 99832805) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol
PubChem CID99832805
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name(2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol
SMILESO[C@H](CSCc1ncn(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)10(19)6-20-7-11-16-8-18(17-11)9-4-2-1-3-5-9/h1-5,8,10,19H,6-7H2/t10-/m1/s1
InChIKeyQGYMYMVAFKEVQA-SNVBAGLBSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol with MolForge

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Related Compounds

1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 86792544
(2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 99704520
1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol
CID 63902283
(2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 6976085
1,1,1-trifluoro-3-(1,3-thiazol-2-ylmethylsulfanyl)propan-2-ol
CID 102562642
(1S)-1-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrazol-3-yl]ethanol
CID 99624514
3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 91646851
3-[(1R)-1-ethylsulfanylethyl]-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 97157434
(1R)-1-[4-[(1-phenyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-1-ol
CID 97157400
5,5,5-trifluoro-1-(1-phenylpyrazol-3-yl)pentan-1-ol
CID 105120552
3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole
CID 166495018
1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole
CID 86816522

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol (CID 99832805) is (2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol is O[C@H](CSCc1ncn(-c2ccccc2)n1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol?
The InChIKey is QGYMYMVAFKEVQA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c13-12(14,15)10(19)6-20-7-11-16-8-18(17-11)9-4-2-1-3-5-9/h1-5,8,10,19H,6-7H2/t10-/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol has a molecular weight of 303.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol is sourced from PubChem (CID 99832805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).