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

C8H16N4O2 — CID 137152866

IUPAC3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOCCCN(C)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C8H16N4O2/c1-12(4-3-5-14-2)6-7-9-8(13)11-10-7/h3-6H2,1-2H3,(H2,9,10,11,13)
InChIKeyHPZJYGDNYSYSBN-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.43
Rot. Bonds6

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

3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137152866) has the molecular formula C8H16N4O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137152866
Molecular FormulaC8H16N4O2
Molecular Weight200.24 g/mol
Exact Mass200.13
IUPAC Name3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOCCCN(C)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C8H16N4O2/c1-12(4-3-5-14-2)6-7-9-8(13)11-10-7/h3-6H2,1-2H3,(H2,9,10,11,13)
InChIKeyHPZJYGDNYSYSBN-UHFFFAOYSA-N
XLogP-0.43
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-Hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136596355
3-[[2,2-Dimethylpropyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689788
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-Hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768239
N-[3-(diethylamino)propyl]-N'-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea
CID 137025306
5-[({2-[isopropyl(methyl)amino]-1-methylethyl}amino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 137242260

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137152866) is 3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is COCCCN(C)Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HPZJYGDNYSYSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2/c1-12(4-3-5-14-2)6-7-9-8(13)11-10-7/h3-6H2,1-2H3,(H2,9,10,11,13).
What are the key properties of 3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 200.24 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137152866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).