(2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol

C17H19N3O2S — CID 94799880

IUPAC(2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
SMILESCc1cccc(C)c1OC[C@@H](O)CSc1nnc2ccccn12
InChIInChI=1S/C17H19N3O2S/c1-12-6-5-7-13(2)16(12)22-10-14(21)11-23-17-19-18-15-8-3-4-9-20(15)17/h3-9,14,21H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyWATKGQPRNFRHPO-CQSZACIVSA-N
MW329.43 g/mol
LogP2.88
Rot. Bonds6

About (2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol

(2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol (PubChem CID 94799880) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
PubChem CID94799880
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
SMILESCc1cccc(C)c1OC[C@@H](O)CSc1nnc2ccccn12
InChIInChI=1S/C17H19N3O2S/c1-12-6-5-7-13(2)16(12)22-10-14(21)11-23-17-19-18-15-8-3-4-9-20(15)17/h3-9,14,21H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyWATKGQPRNFRHPO-CQSZACIVSA-N
XLogP2.88
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol with MolForge

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Related Compounds

1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
CID 107264104
1-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
CID 62851233
(2R)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108844
(2S)-1-(2,6-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108845
(2S)-1-(thiophen-2-ylmethoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
CID 94813173
1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 74710649
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
CID 63099315
methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 62849657
ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate
CID 60626192
3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-1-ol
CID 64899231
2-(2,6-dimethylphenoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 27848457

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol?
The IUPAC name of (2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol (CID 94799880) is (2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol.
What is the SMILES notation for (2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol?
The canonical SMILES for (2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol is Cc1cccc(C)c1OC[C@@H](O)CSc1nnc2ccccn12.
What is the InChIKey of (2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol?
The InChIKey is WATKGQPRNFRHPO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-6-5-7-13(2)16(12)22-10-14(21)11-23-17-19-18-15-8-3-4-9-20(15)17/h3-9,14,21H,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol?
(2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol has a molecular weight of 329.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 94799880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).