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

C15H18N4O3 — CID 166294695

IUPAC[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cncn2)c1)N1CCCC(O)(CO)C1
InChIInChI=1S/C15H18N4O3/c20-9-15(22)5-2-6-18(8-15)14(21)12-3-1-4-13(7-12)19-11-16-10-17-19/h1,3-4,7,10-11,20,22H,2,5-6,8-9H2
InChIKeyFIUBZBAYZGZEBA-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.23
Rot. Bonds3

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

[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 166294695) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is [3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID166294695
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cncn2)c1)N1CCCC(O)(CO)C1
InChIInChI=1S/C15H18N4O3/c20-9-15(22)5-2-6-18(8-15)14(21)12-3-1-4-13(7-12)19-11-16-10-17-19/h1,3-4,7,10-11,20,22H,2,5-6,8-9H2
InChIKeyFIUBZBAYZGZEBA-UHFFFAOYSA-N
XLogP0.23
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 119418188
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
(3aS,6aR)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683858
[(3R)-3-(methylamino)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124587828
3-(hydroxymethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol
CID 166350645
1,3-benzothiazol-6-yl-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56910797
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124590395
[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 99992334
[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-quinolin-3-ylmethanone
CID 56890746
N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide
CID 119482001
2-[cyclopropyl-[3-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
CID 119194616
N-[(1-methylsulfonylcyclobutyl)methyl]-3-(1,2,4-triazol-1-yl)benzamide
CID 100628732

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone (CID 166294695) is [3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone is O=C(c1cccc(-n2cncn2)c1)N1CCCC(O)(CO)C1.
What is the InChIKey of [3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is FIUBZBAYZGZEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c20-9-15(22)5-2-6-18(8-15)14(21)12-3-1-4-13(7-12)19-11-16-10-17-19/h1,3-4,7,10-11,20,22H,2,5-6,8-9H2.
What are the key properties of [3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 302.33 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 166294695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).