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

C11H21N5O2 — CID 136689797

IUPAC3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCC(CO)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C11H21N5O2/c1-2-9(8-17)16-5-3-15(4-6-16)7-10-12-11(18)14-13-10/h9,17H,2-8H2,1H3,(H2,12,13,14,18)
InChIKeyLELAENDRWIQKFC-UHFFFAOYSA-N
MW255.32 g/mol
LogP-1.01
Rot. Bonds5

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

3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136689797) has the molecular formula C11H21N5O2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136689797
Molecular FormulaC11H21N5O2
Molecular Weight255.32 g/mol
Exact Mass255.17
IUPAC Name3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCC(CO)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C11H21N5O2/c1-2-9(8-17)16-5-3-15(4-6-16)7-10-12-11(18)14-13-10/h9,17H,2-8H2,1H3,(H2,12,13,14,18)
InChIKeyLELAENDRWIQKFC-UHFFFAOYSA-N
XLogP-1.01
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(2-Hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689782
3-[[2-Hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689791
3-[[Butyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136730293
3-[[2-Hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768237
3-[[2-Hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768239
3-[[4-[3-Hydroxypropyl(methyl)amino]piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768242
3-[[2-(1-Hydroxypropyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768244
3-[[Cyclopropyl(4-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768245
3-[[2-(Hydroxymethyl)-5-methylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768266
3-[[Cyclohexyl(2-hydroxyethyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768282
3-[[2-(Hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768284
3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768285

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136689797) is 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CCC(CO)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LELAENDRWIQKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2/c1-2-9(8-17)16-5-3-15(4-6-16)7-10-12-11(18)14-13-10/h9,17H,2-8H2,1H3,(H2,12,13,14,18).
What are the key properties of 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 255.32 g/mol, XLogP of -1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136689797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).