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

C6H9N3O — CID 2768596

IUPAC3-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(=O)C(C)n1cncn1
InChIInChI=1S/C6H9N3O/c1-5(6(2)10)9-4-7-3-8-9/h3-5H,1-2H3
InChIKeyLFAGOYHWDZARPP-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.43
Rot. Bonds2

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

3-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 2768596) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID2768596
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name3-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(=O)C(C)n1cncn1
InChIInChI=1S/C6H9N3O/c1-5(6(2)10)9-4-7-3-8-9/h3-5H,1-2H3
InChIKeyLFAGOYHWDZARPP-UHFFFAOYSA-N
XLogP0.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 3-(1,2,4-triazol-1-yl)butan-2-one (CID 2768596) is 3-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)butan-2-one is CC(=O)C(C)n1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is LFAGOYHWDZARPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-5(6(2)10)9-4-7-3-8-9/h3-5H,1-2H3.
What are the key properties of 3-(1,2,4-triazol-1-yl)butan-2-one?
3-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 139.16 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 2768596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).