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

C12H23N5O2 — CID 136768242

IUPAC3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(CCCO)C1CCN(Cc2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C12H23N5O2/c1-16(5-2-8-18)10-3-6-17(7-4-10)9-11-13-12(19)15-14-11/h10,18H,2-9H2,1H3,(H2,13,14,15,19)
InChIKeyWIBJEINXHCZNQM-UHFFFAOYSA-N
MW269.35 g/mol
LogP-0.62
Rot. Bonds6

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

3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768242) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768242
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Name3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(CCCO)C1CCN(Cc2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C12H23N5O2/c1-16(5-2-8-18)10-3-6-17(7-4-10)9-11-13-12(19)15-14-11/h10,18H,2-9H2,1H3,(H2,13,14,15,19)
InChIKeyWIBJEINXHCZNQM-UHFFFAOYSA-N
XLogP-0.62
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[Butyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136730293
3-[[2-(1-Hydroxypropyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768244
3-[[4-(3-Hydroxypropoxy)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768261
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-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768285
3-[[4-Ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768292
5-{[(1-isopropylpiperidin-4-yl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 137200075

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768242) is 3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CN(CCCO)C1CCN(Cc2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is WIBJEINXHCZNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-16(5-2-8-18)10-3-6-17(7-4-10)9-11-13-12(19)15-14-11/h10,18H,2-9H2,1H3,(H2,13,14,15,19).
What are the key properties of 3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 269.35 g/mol, XLogP of -0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).