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

C11H22N4O2 — CID 136689788

IUPAC3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)CN(CCCO)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H22N4O2/c1-11(2,3)8-15(5-4-6-16)7-9-12-10(17)14-13-9/h16H,4-8H2,1-3H3,(H2,12,13,14,17)
InChIKeyPMPUHHXOGWIHKG-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.33
Rot. Bonds6

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

3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136689788) has the molecular formula C11H22N4O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136689788
Molecular FormulaC11H22N4O2
Molecular Weight242.32 g/mol
Exact Mass242.17
IUPAC Name3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)CN(CCCO)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H22N4O2/c1-11(2,3)8-15(5-4-6-16)7-9-12-10(17)14-13-9/h16H,4-8H2,1-3H3,(H2,12,13,14,17)
InChIKeyPMPUHHXOGWIHKG-UHFFFAOYSA-N
XLogP0.33
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[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-[[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

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136689788) is 3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)(C)CN(CCCO)Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PMPUHHXOGWIHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2/c1-11(2,3)8-15(5-4-6-16)7-9-12-10(17)14-13-9/h16H,4-8H2,1-3H3,(H2,12,13,14,17).
What are the key properties of 3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 242.32 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136689788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).