1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C11H18N4O2 — CID 43421122

IUPAC1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CCCCC1CO
InChIInChI=1S/C11H18N4O2/c16-7-10-3-1-2-5-15(10)11(17)4-6-14-9-12-8-13-14/h8-10,16H,1-7H2
InChIKeyFLDORVHFUQQLSY-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.04
Rot. Bonds4

About 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 43421122) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID43421122
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CCCCC1CO
InChIInChI=1S/C11H18N4O2/c16-7-10-3-1-2-5-15(10)11(17)4-6-14-9-12-8-13-14/h8-10,16H,1-7H2
InChIKeyFLDORVHFUQQLSY-UHFFFAOYSA-N
XLogP0.04
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 66260539
1-[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96579347
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95315184
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 119434511
1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 98756572
methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 43410218
2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-2-yl]acetic acid
CID 54899337
1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96573249
1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96578134
1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94630935
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 43421695
1-[(3S)-3-(oxan-4-ylmethyl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 164634429

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 43421122) is 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)N1CCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is FLDORVHFUQQLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c16-7-10-3-1-2-5-15(10)11(17)4-6-14-9-12-8-13-14/h8-10,16H,1-7H2.
What are the key properties of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 238.29 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 43421122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).