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

C17H21ClN4O2 — CID 87052095

IUPAC2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCCCC1c1nncn1C
InChIInChI=1S/C17H21ClN4O2/c1-12-9-13(18)6-7-15(12)24-10-16(23)22-8-4-3-5-14(22)17-20-19-11-21(17)2/h6-7,9,11,14H,3-5,8,10H2,1-2H3
InChIKeyMTNHNNGETUHXAF-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.91
Rot. Bonds4

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

2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 87052095) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID87052095
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCCCC1c1nncn1C
InChIInChI=1S/C17H21ClN4O2/c1-12-9-13(18)6-7-15(12)24-10-16(23)22-8-4-3-5-14(22)17-20-19-11-21(17)2/h6-7,9,11,14H,3-5,8,10H2,1-2H3
InChIKeyMTNHNNGETUHXAF-UHFFFAOYSA-N
XLogP2.91
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 87052095) is 2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCCCC1c1nncn1C.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is MTNHNNGETUHXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-12-9-13(18)6-7-15(12)24-10-16(23)22-8-4-3-5-14(22)17-20-19-11-21(17)2/h6-7,9,11,14H,3-5,8,10H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 348.83 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 87052095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).