(2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone

C17H16N4O2 — CID 139068512

IUPAC(2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1cccc(O[C@H](C(=O)c2ccccn2)n2cncn2)c1C
InChIInChI=1S/C17H16N4O2/c1-12-6-5-8-15(13(12)2)23-17(21-11-18-10-20-21)16(22)14-7-3-4-9-19-14/h3-11,17H,1-2H3/t17-/m1/s1
InChIKeyUKPMNYWLLTYTDL-QGZVFWFLSA-N
MW308.34 g/mol
LogP2.75
Rot. Bonds5

About (2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone

(2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 139068512) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name(2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID139068512
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1cccc(O[C@H](C(=O)c2ccccn2)n2cncn2)c1C
InChIInChI=1S/C17H16N4O2/c1-12-6-5-8-15(13(12)2)23-17(21-11-18-10-20-21)16(22)14-7-3-4-9-19-14/h3-11,17H,1-2H3/t17-/m1/s1
InChIKeyUKPMNYWLLTYTDL-QGZVFWFLSA-N
XLogP2.75
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of (2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone (CID 139068512) is (2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for (2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for (2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone is Cc1cccc(O[C@H](C(=O)c2ccccn2)n2cncn2)c1C.
What is the InChIKey of (2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is UKPMNYWLLTYTDL-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-6-5-8-15(13(12)2)23-17(21-11-18-10-20-21)16(22)14-7-3-4-9-19-14/h3-11,17H,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone?
(2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 308.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dimethylphenoxy)-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 139068512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).