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

C11H20N4O3 — CID 136768261

IUPAC3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCC(OCCCO)CC2)[nH]1
InChIInChI=1S/C11H20N4O3/c16-6-1-7-18-9-2-4-15(5-3-9)8-10-12-11(17)14-13-10/h9,16H,1-8H2,(H2,12,13,14,17)
InChIKeyLOAQBTBSBPEZDL-UHFFFAOYSA-N
MW256.31 g/mol
LogP-0.54
Rot. Bonds6

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

3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768261) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768261
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCC(OCCCO)CC2)[nH]1
InChIInChI=1S/C11H20N4O3/c16-6-1-7-18-9-2-4-15(5-3-9)8-10-12-11(17)14-13-10/h9,16H,1-8H2,(H2,12,13,14,17)
InChIKeyLOAQBTBSBPEZDL-UHFFFAOYSA-N
XLogP-0.54
TPSA94.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-Piperidin-4-yloxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136210389
3-[[4-(1-Hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768240
3-[[4-[3-Hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768242
3-[[4-(Oxolan-3-yloxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137214673

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768261) is 3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCC(OCCCO)CC2)[nH]1.
What is the InChIKey of 3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LOAQBTBSBPEZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c16-6-1-7-18-9-2-4-15(5-3-9)8-10-12-11(17)14-13-10/h9,16H,1-8H2,(H2,12,13,14,17).
What are the key properties of 3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 256.31 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).