3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C9H16N4O2 — CID 136768285

IUPAC3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC[C@@H]2CO)[nH]1
InChIInChI=1S/C9H16N4O2/c14-6-7-3-1-2-4-13(7)5-8-10-9(15)12-11-8/h7,14H,1-6H2,(H2,10,11,12,15)/t7-/m1/s1
InChIKeyFVCRSHNPZQIRKT-SSDOTTSWSA-N
MW212.25 g/mol
LogP-0.56
Rot. Bonds3

About 3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768285) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768285
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC[C@@H]2CO)[nH]1
InChIInChI=1S/C9H16N4O2/c14-6-7-3-1-2-4-13(7)5-8-10-9(15)12-11-8/h7,14H,1-6H2,(H2,10,11,12,15)/t7-/m1/s1
InChIKeyFVCRSHNPZQIRKT-SSDOTTSWSA-N
XLogP-0.56
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 136554199
3-[[2-(2-Hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689787
3-[[2-Hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689791
3-[[4-(1-Hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689797
3-[[2-(3-Hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768235
3-[[4-[3-Hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768242
3-[[2-(1-Hydroxypropyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768244
3-[[Cyclohexyl(2-hydroxyethyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768282
3-[[5-(Hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768283
3-[[2-(Hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768284

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768285) is 3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCCC[C@@H]2CO)[nH]1.
What is the InChIKey of 3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is FVCRSHNPZQIRKT-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16N4O2/c14-6-7-3-1-2-4-13(7)5-8-10-9(15)12-11-8/h7,14H,1-6H2,(H2,10,11,12,15)/t7-/m1/s1.
What are the key properties of 3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 212.25 g/mol, XLogP of -0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).