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

C9H16N4O2 — CID 136689783

IUPAC3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC(CO)C2)[nH]1
InChIInChI=1S/C9H16N4O2/c14-6-7-2-1-3-13(4-7)5-8-10-9(15)12-11-8/h7,14H,1-6H2,(H2,10,11,12,15)
InChIKeyUMAYKBPKUUCLFZ-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.70
Rot. Bonds3

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

3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136689783) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136689783
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC(CO)C2)[nH]1
InChIInChI=1S/C9H16N4O2/c14-6-7-2-1-3-13(4-7)5-8-10-9(15)12-11-8/h7,14H,1-6H2,(H2,10,11,12,15)
InChIKeyUMAYKBPKUUCLFZ-UHFFFAOYSA-N
XLogP-0.70
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 ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(hydroxymethyl)piperidin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 60723279
3-[[2-(2-Hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689787
3-[[4-(1-Hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768240
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
3-[[3-(Hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768287
3-[[4-Ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768292
3-[(3-Hydroxy-4-methylpiperidin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768295

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136689783) is 3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCCC(CO)C2)[nH]1.
What is the InChIKey of 3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is UMAYKBPKUUCLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c14-6-7-2-1-3-13(4-7)5-8-10-9(15)12-11-8/h7,14H,1-6H2,(H2,10,11,12,15).
What are the key properties of 3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[3-(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 -0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136689783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).