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

C8H13N3O2 — CID 130592037

IUPAC3-hydroxy-3-methyl-1-(2-methyltriazol-4-yl)butan-2-one
SMILESCn1ncc(CC(=O)C(C)(C)O)n1
InChIInChI=1S/C8H13N3O2/c1-8(2,13)7(12)4-6-5-9-11(3)10-6/h5,13H,4H2,1-3H3
InChIKeyZFBQHBVZVFZLMU-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.30
Rot. Bonds3

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

3-hydroxy-3-methyl-1-(2-methyltriazol-4-yl)butan-2-one (PubChem CID 130592037) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-(2-methyltriazol-4-yl)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1-(2-methyltriazol-4-yl)butan-2-one
PubChem CID130592037
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-hydroxy-3-methyl-1-(2-methyltriazol-4-yl)butan-2-one
SMILESCn1ncc(CC(=O)C(C)(C)O)n1
InChIInChI=1S/C8H13N3O2/c1-8(2,13)7(12)4-6-5-9-11(3)10-6/h5,13H,4H2,1-3H3
InChIKeyZFBQHBVZVFZLMU-UHFFFAOYSA-N
XLogP-0.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.30
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-(2-methyltriazol-4-yl)butan-2-one?
The IUPAC name of 3-hydroxy-3-methyl-1-(2-methyltriazol-4-yl)butan-2-one (CID 130592037) is 3-hydroxy-3-methyl-1-(2-methyltriazol-4-yl)butan-2-one.
What is the SMILES notation for 3-hydroxy-3-methyl-1-(2-methyltriazol-4-yl)butan-2-one?
The canonical SMILES for 3-hydroxy-3-methyl-1-(2-methyltriazol-4-yl)butan-2-one is Cn1ncc(CC(=O)C(C)(C)O)n1.
What is the InChIKey of 3-hydroxy-3-methyl-1-(2-methyltriazol-4-yl)butan-2-one?
The InChIKey is ZFBQHBVZVFZLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,13)7(12)4-6-5-9-11(3)10-6/h5,13H,4H2,1-3H3.
What are the key properties of 3-hydroxy-3-methyl-1-(2-methyltriazol-4-yl)butan-2-one?
3-hydroxy-3-methyl-1-(2-methyltriazol-4-yl)butan-2-one has a molecular weight of 183.21 g/mol, XLogP of -0.30, 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-(2-methyltriazol-4-yl)butan-2-one is sourced from PubChem (CID 130592037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).