3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole

C12H12F3N3O2S — CID 96525724

IUPAC3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole
SMILESC[S@](=O)c1nncn1Cc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C12H12F3N3O2S/c1-21(19)11-17-16-8-18(11)6-9-2-4-10(5-3-9)20-7-12(13,14)15/h2-5,8H,6-7H2,1H3/t21-/m0/s1
InChIKeyUOYPTMHUGLITJO-NRFANRHFSA-N
MW319.31 g/mol
LogP2.00
Rot. Bonds5

About 3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole

3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole (PubChem CID 96525724) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole
PubChem CID96525724
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole
SMILESC[S@](=O)c1nncn1Cc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C12H12F3N3O2S/c1-21(19)11-17-16-8-18(11)6-9-2-4-10(5-3-9)20-7-12(13,14)15/h2-5,8H,6-7H2,1H3/t21-/m0/s1
InChIKeyUOYPTMHUGLITJO-NRFANRHFSA-N
XLogP2.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole?
The IUPAC name of 3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole (CID 96525724) is 3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole?
The canonical SMILES for 3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole is C[S@](=O)c1nncn1Cc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole?
The InChIKey is UOYPTMHUGLITJO-NRFANRHFSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-21(19)11-17-16-8-18(11)6-9-2-4-10(5-3-9)20-7-12(13,14)15/h2-5,8H,6-7H2,1H3/t21-/m0/s1.
What are the key properties of 3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole?
3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole has a molecular weight of 319.31 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-methylsulfinyl]-4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 96525724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).