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

C18H24N4O2 — CID 95736821

IUPAC[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCC[C@H](n3nc(C)nc3C)C2)cc1
InChIInChI=1S/C18H24N4O2/c1-4-24-17-9-7-15(8-10-17)18(23)21-11-5-6-16(12-21)22-14(3)19-13(2)20-22/h7-10,16H,4-6,11-12H2,1-3H3/t16-/m0/s1
InChIKeyXCSXPYIVGKDRBH-INIZCTEOSA-N
MW328.42 g/mol
LogP2.77
Rot. Bonds4

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

[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone (PubChem CID 95736821) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone
PubChem CID95736821
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCC[C@H](n3nc(C)nc3C)C2)cc1
InChIInChI=1S/C18H24N4O2/c1-4-24-17-9-7-15(8-10-17)18(23)21-11-5-6-16(12-21)22-14(3)19-13(2)20-22/h7-10,16H,4-6,11-12H2,1-3H3/t16-/m0/s1
InChIKeyXCSXPYIVGKDRBH-INIZCTEOSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 95736860
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 95737072
3-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-N-methylbenzamide
CID 95777623
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95737115
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95737234
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95737135
(4-ethoxyphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178518
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95737222
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 95737277
(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 95736839
(4-ethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261765

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone (CID 95736821) is [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCC[C@H](n3nc(C)nc3C)C2)cc1.
What is the InChIKey of [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is XCSXPYIVGKDRBH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-4-24-17-9-7-15(8-10-17)18(23)21-11-5-6-16(12-21)22-14(3)19-13(2)20-22/h7-10,16H,4-6,11-12H2,1-3H3/t16-/m0/s1.
What are the key properties of [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone?
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 328.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 95736821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).