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

C7H11N3O — CID 58728387

IUPAC3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(=O)C(C)(C)n1cncn1
InChIInChI=1S/C7H11N3O/c1-6(11)7(2,3)10-5-8-4-9-10/h4-5H,1-3H3
InChIKeyHYIOOBSVQLUCSH-UHFFFAOYSA-N
MW153.19 g/mol
LogP0.60
Rot. Bonds2

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

3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 58728387) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID58728387
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(=O)C(C)(C)n1cncn1
InChIInChI=1S/C7H11N3O/c1-6(11)7(2,3)10-5-8-4-9-10/h4-5H,1-3H3
InChIKeyHYIOOBSVQLUCSH-UHFFFAOYSA-N
XLogP0.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one (CID 58728387) is 3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one is CC(=O)C(C)(C)n1cncn1.
What is the InChIKey of 3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is HYIOOBSVQLUCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-6(11)7(2,3)10-5-8-4-9-10/h4-5H,1-3H3.
What are the key properties of 3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one?
3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 153.19 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 58728387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).