1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone

C18H24N4O2 — CID 95736870

IUPAC1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCC[C@H](n2nc(C)nc2C)C1
InChIInChI=1S/C18H24N4O2/c1-13-19-14(2)22(20-13)16-8-6-10-21(12-16)18(23)11-15-7-4-5-9-17(15)24-3/h4-5,7,9,16H,6,8,10-12H2,1-3H3/t16-/m0/s1
InChIKeyVMYJNJJYTXESJC-INIZCTEOSA-N
MW328.42 g/mol
LogP2.31
Rot. Bonds4

About 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone

1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 95736870) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID95736870
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCC[C@H](n2nc(C)nc2C)C1
InChIInChI=1S/C18H24N4O2/c1-13-19-14(2)22(20-13)16-8-6-10-21(12-16)18(23)11-15-7-4-5-9-17(15)24-3/h4-5,7,9,16H,6,8,10-12H2,1-3H3/t16-/m0/s1
InChIKeyVMYJNJJYTXESJC-INIZCTEOSA-N
XLogP2.31
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95978642
2-(2-methoxyphenyl)-1-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616146
2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616147
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone
CID 95737187
ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45209996
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95736887
(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 95736839
2-(2-methoxyphenyl)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 96514522
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 63765744
3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 95737139
2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 121147128
3-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124685255

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone (CID 95736870) is 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CCC[C@H](n2nc(C)nc2C)C1.
What is the InChIKey of 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is VMYJNJJYTXESJC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13-19-14(2)22(20-13)16-8-6-10-21(12-16)18(23)11-15-7-4-5-9-17(15)24-3/h4-5,7,9,16H,6,8,10-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 328.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 95736870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).