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

C9H18N4O2 — CID 136768237

IUPAC3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(O)CN(Cc1n[nH]c(=O)[nH]1)C(C)C
InChIInChI=1S/C9H18N4O2/c1-6(2)13(4-7(3)14)5-8-10-9(15)12-11-8/h6-7,14H,4-5H2,1-3H3,(H2,10,11,12,15)
InChIKeyJBKRAOQKNYTQQK-UHFFFAOYSA-N
MW214.27 g/mol
LogP-0.31
Rot. Bonds5

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

3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768237) has the molecular formula C9H18N4O2 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768237
Molecular FormulaC9H18N4O2
Molecular Weight214.27 g/mol
Exact Mass214.14
IUPAC Name3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(O)CN(Cc1n[nH]c(=O)[nH]1)C(C)C
InChIInChI=1S/C9H18N4O2/c1-6(2)13(4-7(3)14)5-8-10-9(15)12-11-8/h6-7,14H,4-5H2,1-3H3,(H2,10,11,12,15)
InChIKeyJBKRAOQKNYTQQK-UHFFFAOYSA-N
XLogP-0.31
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[Methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768298
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-[2-(Dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175515951
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-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768237) is 3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(O)CN(Cc1n[nH]c(=O)[nH]1)C(C)C.
What is the InChIKey of 3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JBKRAOQKNYTQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2/c1-6(2)13(4-7(3)14)5-8-10-9(15)12-11-8/h6-7,14H,4-5H2,1-3H3,(H2,10,11,12,15).
What are the key properties of 3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 214.27 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).