[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C15H18N4O2 — CID 129351286

IUPAC[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(CO)c1)N1CCCC[C@H]1c1ncn[nH]1
InChIInChI=1S/C15H18N4O2/c20-9-11-4-3-5-12(8-11)15(21)19-7-2-1-6-13(19)14-16-10-17-18-14/h3-5,8,10,13,20H,1-2,6-7,9H2,(H,16,17,18)/t13-/m0/s1
InChIKeyXWSYLKZHXVRAHJ-ZDUSSCGKSA-N
MW286.33 g/mol
LogP1.66
Rot. Bonds3

About [3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 129351286) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is [3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID129351286
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(CO)c1)N1CCCC[C@H]1c1ncn[nH]1
InChIInChI=1S/C15H18N4O2/c20-9-11-4-3-5-12(8-11)15(21)19-7-2-1-6-13(19)14-16-10-17-18-14/h3-5,8,10,13,20H,1-2,6-7,9H2,(H,16,17,18)/t13-/m0/s1
InChIKeyXWSYLKZHXVRAHJ-ZDUSSCGKSA-N
XLogP1.66
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile
CID 129397847
1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
CID 84594447
1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128991531
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129397844
1H-pyrrol-2-yl-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 97332578
6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 129398211
(2R)-N-benzyl-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 97346259
(3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
CID 166237147
(3-chloro-2-fluorophenyl)-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129398214
1H-indazol-7-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 84596747
quinoxalin-5-yl-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129487916
1H-indol-4-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75446127

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 129351286) is [3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is O=C(c1cccc(CO)c1)N1CCCC[C@H]1c1ncn[nH]1.
What is the InChIKey of [3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is XWSYLKZHXVRAHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N4O2/c20-9-11-4-3-5-12(8-11)15(21)19-7-2-1-6-13(19)14-16-10-17-18-14/h3-5,8,10,13,20H,1-2,6-7,9H2,(H,16,17,18)/t13-/m0/s1.
What are the key properties of [3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 286.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 129351286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).