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

C9H16N4O3 — CID 136768266

IUPAC3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1COC(CO)CN1Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H16N4O3/c1-6-5-16-7(4-14)2-13(6)3-8-10-9(15)12-11-8/h6-7,14H,2-5H2,1H3,(H2,10,11,12,15)
InChIKeyYLPKEAOEFZKEMT-UHFFFAOYSA-N
MW228.25 g/mol
LogP-1.32
Rot. Bonds3

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

3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768266) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768266
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1COC(CO)CN1Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H16N4O3/c1-6-5-16-7(4-14)2-13(6)3-8-10-9(15)12-11-8/h6-7,14H,2-5H2,1H3,(H2,10,11,12,15)
InChIKeyYLPKEAOEFZKEMT-UHFFFAOYSA-N
XLogP-1.32
TPSA94.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(1-Hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689797
3-[[2-Hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768237

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768266) is 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC1COC(CO)CN1Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is YLPKEAOEFZKEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-6-5-16-7(4-14)2-13(6)3-8-10-9(15)12-11-8/h6-7,14H,2-5H2,1H3,(H2,10,11,12,15).
What are the key properties of 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 228.25 g/mol, XLogP of -1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).