3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one

C7H11N3O2 — CID 12783705

IUPAC3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(O)C(=O)Cn1cncn1
InChIInChI=1S/C7H11N3O2/c1-7(2,12)6(11)3-10-5-8-4-9-10/h4-5,12H,3H2,1-2H3
InChIKeyCSJLWGBNVAKKJI-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.38
Rot. Bonds3

About 3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one

3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 12783705) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID12783705
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(O)C(=O)Cn1cncn1
InChIInChI=1S/C7H11N3O2/c1-7(2,12)6(11)3-10-5-8-4-9-10/h4-5,12H,3H2,1-2H3
InChIKeyCSJLWGBNVAKKJI-UHFFFAOYSA-N
XLogP-0.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 12783705) is 3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(O)C(=O)Cn1cncn1.
What is the InChIKey of 3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is CSJLWGBNVAKKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-7(2,12)6(11)3-10-5-8-4-9-10/h4-5,12H,3H2,1-2H3.
What are the key properties of 3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 169.18 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 12783705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).