2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

C16H19ClN4O2 — CID 129398154

IUPAC2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCCC[C@@H]2c2ncn[nH]2)ccc1Cl
InChIInChI=1S/C16H19ClN4O2/c1-11-8-12(5-6-13(11)17)23-9-15(22)21-7-3-2-4-14(21)16-18-10-19-20-16/h5-6,8,10,14H,2-4,7,9H2,1H3,(H,18,19,20)/t14-/m1/s1
InChIKeyRCAUQUMKMCHGBN-CQSZACIVSA-N
MW334.81 g/mol
LogP2.90
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 129398154) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
PubChem CID129398154
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCCC[C@@H]2c2ncn[nH]2)ccc1Cl
InChIInChI=1S/C16H19ClN4O2/c1-11-8-12(5-6-13(11)17)23-9-15(22)21-7-3-2-4-14(21)16-18-10-19-20-16/h5-6,8,10,14H,2-4,7,9H2,1H3,(H,18,19,20)/t14-/m1/s1
InChIKeyRCAUQUMKMCHGBN-CQSZACIVSA-N
XLogP2.90
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone
CID 119436188
2-(4-chloro-3-methylphenoxy)-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60741845
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone;hydrochloride
CID 119436187
1-[(2R)-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68688978
2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]ethanone
CID 26819196
2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 120572237
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910
1H-pyrrol-2-yl-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 97332578
2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047
(2,2,3,3-tetramethylcyclopropyl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128991556
2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 110224604

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (CID 129398154) is 2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is Cc1cc(OCC(=O)N2CCCC[C@@H]2c2ncn[nH]2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is RCAUQUMKMCHGBN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-11-8-12(5-6-13(11)17)23-9-15(22)21-7-3-2-4-14(21)16-18-10-19-20-16/h5-6,8,10,14H,2-4,7,9H2,1H3,(H,18,19,20)/t14-/m1/s1.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 334.81 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 129398154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).