2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone

C17H21ClN4O2 — CID 91914646

IUPAC2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone
SMILESCOCc1nncn1C1CCN(C(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H21ClN4O2/c1-24-11-16-20-19-12-22(16)14-6-8-21(9-7-14)17(23)10-13-4-2-3-5-15(13)18/h2-5,12,14H,6-11H2,1H3
InChIKeyBEEUYNIKKBQZLB-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.48
Rot. Bonds5

About 2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone

2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 91914646) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone
PubChem CID91914646
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone
SMILESCOCc1nncn1C1CCN(C(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H21ClN4O2/c1-24-11-16-20-19-12-22(16)14-6-8-21(9-7-14)17(23)10-13-4-2-3-5-15(13)18/h2-5,12,14H,6-11H2,1H3
InChIKeyBEEUYNIKKBQZLB-UHFFFAOYSA-N
XLogP2.48
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone (CID 91914646) is 2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone is COCc1nncn1C1CCN(C(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is BEEUYNIKKBQZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-24-11-16-20-19-12-22(16)14-6-8-21(9-7-14)17(23)10-13-4-2-3-5-15(13)18/h2-5,12,14H,6-11H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 348.83 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91914646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).