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

C8H16N4O3 — CID 136768239

IUPAC3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN(CCO)CCCO)[nH]1
InChIInChI=1S/C8H16N4O3/c13-4-1-2-12(3-5-14)6-7-9-8(15)11-10-7/h13-14H,1-6H2,(H2,9,10,11,15)
InChIKeyFVUXTDAMTVBBJD-UHFFFAOYSA-N
MW216.24 g/mol
LogP-1.73
Rot. Bonds7

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

3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768239) has the molecular formula C8H16N4O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768239
Molecular FormulaC8H16N4O3
Molecular Weight216.24 g/mol
Exact Mass216.12
IUPAC Name3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN(CCO)CCCO)[nH]1
InChIInChI=1S/C8H16N4O3/c13-4-1-2-12(3-5-14)6-7-9-8(15)11-10-7/h13-14H,1-6H2,(H2,9,10,11,15)
InChIKeyFVUXTDAMTVBBJD-UHFFFAOYSA-N
XLogP-1.73
TPSA105.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768255
3-[[3-Hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136596355
3-[[3-Methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137152866
3-[3-(Dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175515865
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-[[2-Hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689791
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768239) is 3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN(CCO)CCCO)[nH]1.
What is the InChIKey of 3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is FVUXTDAMTVBBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O3/c13-4-1-2-12(3-5-14)6-7-9-8(15)11-10-7/h13-14H,1-6H2,(H2,9,10,11,15).
What are the key properties of 3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 216.24 g/mol, XLogP of -1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).