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

C13H17N3O3S — CID 97327259

IUPAC(2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)Cn2cnc([S@@](C)=O)n2)cc1
InChIInChI=1S/C13H17N3O3S/c1-10-3-5-12(6-4-10)19-8-11(17)7-16-9-14-13(15-16)20(2)18/h3-6,9,11,17H,7-8H2,1-2H3/t11-,20+/m0/s1
InChIKeySDXHJLAWDRWCTM-PRWKNARSSA-N
MW295.36 g/mol
LogP0.76
Rot. Bonds6

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

(2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol (PubChem CID 97327259) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol
PubChem CID97327259
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)Cn2cnc([S@@](C)=O)n2)cc1
InChIInChI=1S/C13H17N3O3S/c1-10-3-5-12(6-4-10)19-8-11(17)7-16-9-14-13(15-16)20(2)18/h3-6,9,11,17H,7-8H2,1-2H3/t11-,20+/m0/s1
InChIKeySDXHJLAWDRWCTM-PRWKNARSSA-N
XLogP0.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol (CID 97327259) is (2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol is Cc1ccc(OC[C@@H](O)Cn2cnc([S@@](C)=O)n2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol?
The InChIKey is SDXHJLAWDRWCTM-PRWKNARSSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-10-3-5-12(6-4-10)19-8-11(17)7-16-9-14-13(15-16)20(2)18/h3-6,9,11,17H,7-8H2,1-2H3/t11-,20+/m0/s1.
What are the key properties of (2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol?
(2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol has a molecular weight of 295.36 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenoxy)-3-[3-[(R)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol is sourced from PubChem (CID 97327259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).