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

C7H14N4O2 — CID 136596355

IUPAC3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(CCCO)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H14N4O2/c1-11(3-2-4-12)5-6-8-7(13)10-9-6/h12H,2-5H2,1H3,(H2,8,9,10,13)
InChIKeyNADYLRKRVQVJDL-UHFFFAOYSA-N
MW186.21 g/mol
LogP-1.09
Rot. Bonds5

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

3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136596355) has the molecular formula C7H14N4O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136596355
Molecular FormulaC7H14N4O2
Molecular Weight186.21 g/mol
Exact Mass186.11
IUPAC Name3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(CCCO)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H14N4O2/c1-11(3-2-4-12)5-6-8-7(13)10-9-6/h12H,2-5H2,1H3,(H2,8,9,10,13)
InChIKeyNADYLRKRVQVJDL-UHFFFAOYSA-N
XLogP-1.09
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-1.09
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-[[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-(1-Amino-2-hydroxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136041632
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-[[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-[(1S)-1-amino-2-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136854707
3-[(1R)-1-amino-2-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136854708
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137274231

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136596355) is 3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CN(CCCO)Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is NADYLRKRVQVJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2/c1-11(3-2-4-12)5-6-8-7(13)10-9-6/h12H,2-5H2,1H3,(H2,8,9,10,13).
What are the key properties of 3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 186.21 g/mol, XLogP of -1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136596355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).