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

C13H14F3N3O2S — CID 97327253

IUPAC(2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
SMILESC[S@](=O)c1ncn(C[C@@H](O)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H14F3N3O2S/c1-22(21)12-17-8-19(18-12)7-11(20)6-9-2-4-10(5-3-9)13(14,15)16/h2-5,8,11,20H,6-7H2,1H3/t11-,22-/m0/s1
InChIKeyZMDKNRAWUASWGR-SAHAZLINSA-N
MW333.34 g/mol
LogP1.64
Rot. Bonds5

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

(2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 97327253) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID97327253
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name(2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
SMILESC[S@](=O)c1ncn(C[C@@H](O)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H14F3N3O2S/c1-22(21)12-17-8-19(18-12)7-11(20)6-9-2-4-10(5-3-9)13(14,15)16/h2-5,8,11,20H,6-7H2,1H3/t11-,22-/m0/s1
InChIKeyZMDKNRAWUASWGR-SAHAZLINSA-N
XLogP1.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile
CID 97327223
3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one
CID 75501776
(2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 97243210
1-methoxy-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62606366
1-(2,5-dimethylpyrazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 115811618
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 66549168
5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 79953429
1-(2-pyridin-2-ylimidazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 109411339
4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 55095519
4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 65148752
1-(1H-imidazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62115942
1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene
CID 102532950

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of (2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol (CID 97327253) is (2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for (2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol is C[S@](=O)c1ncn(C[C@@H](O)Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is ZMDKNRAWUASWGR-SAHAZLINSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-22(21)12-17-8-19(18-12)7-11(20)6-9-2-4-10(5-3-9)13(14,15)16/h2-5,8,11,20H,6-7H2,1H3/t11-,22-/m0/s1.
What are the key properties of (2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol?
(2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 333.34 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 97327253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).