[(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone

C17H22N4O2 — CID 95582789

IUPAC[(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
SMILESCCO[C@H]1CCCN(C(=O)c2nn(-c3ccccc3)nc2C)C1
InChIInChI=1S/C17H22N4O2/c1-3-23-15-10-7-11-20(12-15)17(22)16-13(2)18-21(19-16)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3/t15-/m0/s1
InChIKeyUGYISYLSCDFBKO-HNNXBMFYSA-N
MW314.39 g/mol
LogP2.22
Rot. Bonds4

About [(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone

[(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone (PubChem CID 95582789) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
PubChem CID95582789
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
SMILESCCO[C@H]1CCCN(C(=O)c2nn(-c3ccccc3)nc2C)C1
InChIInChI=1S/C17H22N4O2/c1-3-23-15-10-7-11-20(12-15)17(22)16-13(2)18-21(19-16)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3/t15-/m0/s1
InChIKeyUGYISYLSCDFBKO-HNNXBMFYSA-N
XLogP2.22
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate
CID 46532056
(3-ethoxypiperidin-1-yl)-(2-methylphenyl)methanone
CID 42656402
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 56821404
4-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 95582769
(3-ethoxypiperidin-1-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 47911164
(2-tert-butyl-1,3-thiazol-5-yl)-(3-ethoxypiperidin-1-yl)methanone
CID 86843751
[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-phenylmethanone
CID 17445120
(5-methyl-2-phenyltriazol-4-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95307308
1-[4-[(3R)-3-ethoxypiperidine-1-carbonyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 124683333
3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821760
(3-ethoxypiperidin-1-yl)-(2-hydroxy-4-methylphenyl)methanone
CID 54983413
(2,3-difluorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 62662335

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone?
The IUPAC name of [(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone (CID 95582789) is [(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone is CCO[C@H]1CCCN(C(=O)c2nn(-c3ccccc3)nc2C)C1.
What is the InChIKey of [(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone?
The InChIKey is UGYISYLSCDFBKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-23-15-10-7-11-20(12-15)17(22)16-13(2)18-21(19-16)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone?
[(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone has a molecular weight of 314.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 95582789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).