3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one

C8H15N3O2 — CID 136965364

IUPAC3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOC(c1n[nH]c(=O)[nH]1)C(C)(C)C
InChIInChI=1S/C8H15N3O2/c1-8(2,3)5(13-4)6-9-7(12)11-10-6/h5H,1-4H3,(H2,9,10,11,12)
InChIKeyWWJAALLITAAYJF-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.83
Rot. Bonds2

About 3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136965364) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136965364
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOC(c1n[nH]c(=O)[nH]1)C(C)(C)C
InChIInChI=1S/C8H15N3O2/c1-8(2,3)5(13-4)6-9-7(12)11-10-6/h5H,1-4H3,(H2,9,10,11,12)
InChIKeyWWJAALLITAAYJF-UHFFFAOYSA-N
XLogP0.83
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-Ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135995678
3-(1-Methoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136278689
3-(1-Methoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965365
3-[Cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136965367
3-(1-Ethoxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965368
3-(1-Methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965369
3-(1-Ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965370
3-[Cyclopropyl(methoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136965371
3-(1-Ethoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965372
3-(1-Methoxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965373
3-(1-Ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965374
3-(2-Methoxybutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017879

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136965364) is 3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one is COC(c1n[nH]c(=O)[nH]1)C(C)(C)C.
What is the InChIKey of 3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is WWJAALLITAAYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-8(2,3)5(13-4)6-9-7(12)11-10-6/h5H,1-4H3,(H2,9,10,11,12).
What are the key properties of 3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 185.23 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136965364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).