2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

C17H21ClN4O2 — CID 163340299

IUPAC2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1nc(C2CCN(C(=O)C(C)Oc3cccc(Cl)c3)CC2)n[nH]1
InChIInChI=1S/C17H21ClN4O2/c1-11(24-15-5-3-4-14(18)10-15)17(23)22-8-6-13(7-9-22)16-19-12(2)20-21-16/h3-5,10-11,13H,6-9H2,1-2H3,(H,19,20,21)
InChIKeyDQEWHVIIXHTGSB-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.94
Rot. Bonds4

About 2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 163340299) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID163340299
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1nc(C2CCN(C(=O)C(C)Oc3cccc(Cl)c3)CC2)n[nH]1
InChIInChI=1S/C17H21ClN4O2/c1-11(24-15-5-3-4-14(18)10-15)17(23)22-8-6-13(7-9-22)16-19-12(2)20-21-16/h3-5,10-11,13H,6-9H2,1-2H3,(H,19,20,21)
InChIKeyDQEWHVIIXHTGSB-UHFFFAOYSA-N
XLogP2.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082
N-(3-chlorophenyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 163340304
2-(3-chlorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60957511
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
4-[1-[2-(3-chlorophenoxy)propanoyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138384238
(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
1-[2-(3-chlorophenoxy)propanoyl]-N-cyclopropylpiperidine-4-carboxamide
CID 55904910
2-(3-chlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 112765505
(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 7405258
2-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43391609

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (CID 163340299) is 2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is Cc1nc(C2CCN(C(=O)C(C)Oc3cccc(Cl)c3)CC2)n[nH]1.
What is the InChIKey of 2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is DQEWHVIIXHTGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11(24-15-5-3-4-14(18)10-15)17(23)22-8-6-13(7-9-22)16-19-12(2)20-21-16/h3-5,10-11,13H,6-9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 348.83 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 163340299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).