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

C10H18N4O2 — CID 136768287

IUPAC3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1(CO)CCCN(Cc2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C10H18N4O2/c1-10(7-15)3-2-4-14(6-10)5-8-11-9(16)13-12-8/h15H,2-7H2,1H3,(H2,11,12,13,16)
InChIKeyPMXBFIUDIXMITH-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.31
Rot. Bonds3

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

3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768287) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768287
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1(CO)CCCN(Cc2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C10H18N4O2/c1-10(7-15)3-2-4-14(6-10)5-8-11-9(16)13-12-8/h15H,2-7H2,1H3,(H2,11,12,13,16)
InChIKeyPMXBFIUDIXMITH-UHFFFAOYSA-N
XLogP-0.31
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(Hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689783
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-[[4-Ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768292

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768287) is 3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC1(CO)CCCN(Cc2n[nH]c(=O)[nH]2)C1.
What is the InChIKey of 3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PMXBFIUDIXMITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-10(7-15)3-2-4-14(6-10)5-8-11-9(16)13-12-8/h15H,2-7H2,1H3,(H2,11,12,13,16).
What are the key properties of 3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 226.28 g/mol, XLogP of -0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).