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

C7H11N3O2 — CID 130892431

IUPAC2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one
SMILESCCC(O)C(=O)c1nncn1C
InChIInChI=1S/C7H11N3O2/c1-3-5(11)6(12)7-9-8-4-10(7)2/h4-5,11H,3H2,1-2H3
InChIKeyRWSMDXDEKRUBES-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.23
Rot. Bonds3

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

2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one (PubChem CID 130892431) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one
PubChem CID130892431
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one
SMILESCCC(O)C(=O)c1nncn1C
InChIInChI=1S/C7H11N3O2/c1-3-5(11)6(12)7-9-8-4-10(7)2/h4-5,11H,3H2,1-2H3
InChIKeyRWSMDXDEKRUBES-UHFFFAOYSA-N
XLogP-0.23
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 ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one?
The IUPAC name of 2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one (CID 130892431) is 2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one.
What is the SMILES notation for 2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one?
The canonical SMILES for 2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one is CCC(O)C(=O)c1nncn1C.
What is the InChIKey of 2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one?
The InChIKey is RWSMDXDEKRUBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-3-5(11)6(12)7-9-8-4-10(7)2/h4-5,11H,3H2,1-2H3.
What are the key properties of 2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one?
2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one has a molecular weight of 169.18 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one is sourced from PubChem (CID 130892431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).