3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C10H20N4O2 — CID 136689791

IUPAC3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCCN(CCO)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C10H20N4O2/c1-2-3-4-5-14(6-7-15)8-9-11-10(16)13-12-9/h15H,2-8H2,1H3,(H2,11,12,13,16)
InChIKeyBMKFDFIBQXMTBG-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.08
Rot. Bonds8

About 3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136689791) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136689791
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Name3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCCN(CCO)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C10H20N4O2/c1-2-3-4-5-14(6-7-15)8-9-11-10(16)13-12-9/h15H,2-8H2,1H3,(H2,11,12,13,16)
InChIKeyBMKFDFIBQXMTBG-UHFFFAOYSA-N
XLogP0.08
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one
CID 129015760
3-[[3-Hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136596355
3-[[4-(2-Hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689782
3-[[2,2-Dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689788
3-[[Ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689793
3-[[(2-Hydroxy-2-methylpropyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689794
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-Hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768236
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136689791) is 3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CCCCCN(CCO)Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is BMKFDFIBQXMTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2/c1-2-3-4-5-14(6-7-15)8-9-11-10(16)13-12-9/h15H,2-8H2,1H3,(H2,11,12,13,16).
What are the key properties of 3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 228.30 g/mol, XLogP of 0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136689791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).