4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione

C10H15N3O2 — CID 165474630

IUPAC4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione
SMILESCCC(C)C(=O)CC(=O)c1cn(C)nn1
InChIInChI=1S/C10H15N3O2/c1-4-7(2)9(14)5-10(15)8-6-13(3)12-11-8/h6-7H,4-5H2,1-3H3
InChIKeyAGGYWOYWZGVMRE-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.00
Rot. Bonds5

About 4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione

4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione (PubChem CID 165474630) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione.

Molecular Properties

Compound Name4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione
PubChem CID165474630
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione
SMILESCCC(C)C(=O)CC(=O)c1cn(C)nn1
InChIInChI=1S/C10H15N3O2/c1-4-7(2)9(14)5-10(15)8-6-13(3)12-11-8/h6-7H,4-5H2,1-3H3
InChIKeyAGGYWOYWZGVMRE-UHFFFAOYSA-N
XLogP1.00
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 167665750
2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone
CID 130802994
ethane;1-(1-methyltriazol-4-yl)ethanone
CID 142493960
N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide
CID 130835452
N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
CID 110691590
N-(2-ethylphenyl)-1-methyltriazole-4-carboxamide
CID 45497225
4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one
CID 107062841
3-(methylamino)-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061961
4-(ethylamino)-1-(1-methyltriazol-4-yl)pentan-2-one
CID 107061983
1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 112735754
1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione
CID 165484467
2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one
CID 130757123

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione?
The IUPAC name of 4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione (CID 165474630) is 4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione.
What is the SMILES notation for 4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione?
The canonical SMILES for 4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione is CCC(C)C(=O)CC(=O)c1cn(C)nn1.
What is the InChIKey of 4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione?
The InChIKey is AGGYWOYWZGVMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-4-7(2)9(14)5-10(15)8-6-13(3)12-11-8/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione?
4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione has a molecular weight of 209.25 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione is sourced from PubChem (CID 165474630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).