(4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone

C17H22N4O2 — CID 122139181

IUPAC(4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCC(Cn3cncn3)CC2)c(O)c1
InChIInChI=1S/C17H22N4O2/c1-2-13-3-4-15(16(22)9-13)17(23)20-7-5-14(6-8-20)10-21-12-18-11-19-21/h3-4,9,11-12,14,22H,2,5-8,10H2,1H3
InChIKeyKKLGBDKTOLHNHS-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.10
Rot. Bonds4

About (4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone

(4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 122139181) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID122139181
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCC(Cn3cncn3)CC2)c(O)c1
InChIInChI=1S/C17H22N4O2/c1-2-13-3-4-15(16(22)9-13)17(23)20-7-5-14(6-8-20)10-21-12-18-11-19-21/h3-4,9,11-12,14,22H,2,5-8,10H2,1H3
InChIKeyKKLGBDKTOLHNHS-UHFFFAOYSA-N
XLogP2.10
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,7,8,9-tetrahydro-5H-carbazol-1-yl-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 146090949
benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate
CID 75481460
(4-ethyl-2-hydroxyphenyl)-[4-(2-methylanilino)piperidin-1-yl]methanone
CID 167744134
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-2-hydroxyphenyl)methanone
CID 124623467
(4-bromo-2-hydroxyphenyl)-(4-ethylpiperidin-1-yl)methanone
CID 47436089
(4-methylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 24615697
(2-phenylpyrimidin-4-yl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 138017008
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
(4-chloro-2-hydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112697914
1-[(4-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine
CID 122139070
[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 99817438
(5-fluoro-2,3-dihydro-1H-inden-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 138035109

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone (CID 122139181) is (4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone is CCc1ccc(C(=O)N2CCC(Cn3cncn3)CC2)c(O)c1.
What is the InChIKey of (4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is KKLGBDKTOLHNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-13-3-4-15(16(22)9-13)17(23)20-7-5-14(6-8-20)10-21-12-18-11-19-21/h3-4,9,11-12,14,22H,2,5-8,10H2,1H3.
What are the key properties of (4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone?
(4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 314.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 122139181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).