1-(triazol-1-yl)butan-2-one

C6H9N3O — CID 19803220

IUPAC1-(triazol-1-yl)butan-2-one
SMILESCCC(=O)Cn1ccnn1
InChIInChI=1S/C6H9N3O/c1-2-6(10)5-9-4-3-7-8-9/h3-4H,2,5H2,1H3
InChIKeyDRPSWDKWLOPHPG-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.26
Rot. Bonds3

About 1-(triazol-1-yl)butan-2-one

1-(triazol-1-yl)butan-2-one (PubChem CID 19803220) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 1-(triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(triazol-1-yl)butan-2-one
PubChem CID19803220
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name1-(triazol-1-yl)butan-2-one
SMILESCCC(=O)Cn1ccnn1
InChIInChI=1S/C6H9N3O/c1-2-6(10)5-9-4-3-7-8-9/h3-4H,2,5H2,1H3
InChIKeyDRPSWDKWLOPHPG-UHFFFAOYSA-N
XLogP0.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-1H-1,2,3-triazole
CID 11446322
1-(1H-1,2,3-Triazol-1-YL)propan-2-one
CID 68703375
1-[1-(1H-1,2,3-triazol-1-yl)cyclopropyl]ethan-1-one
CID 137944404
1-Butyl-3-methyltriazol-3-ium
CID 46844251
4-(Triazol-1-yl)butan-2-one
CID 67378250
Triazol-1-ylmethyl ketone
CID 129878425
4-(Triazol-1-yl)butanal
CID 17996797
3,3-Dimethyl-1-(triazol-1-yl)butan-2-one
CID 19813968
1-(Triazol-1-yl)butan-1-one
CID 21059041
3-(Triazol-1-yl)butan-2-one
CID 57907567
2-(Triazol-1-yl)butanamide
CID 67522389
5-(Triazol-1-yl)pentan-2-one
CID 68023785

Frequently Asked Questions

What is the IUPAC name of 1-(triazol-1-yl)butan-2-one?
The IUPAC name of 1-(triazol-1-yl)butan-2-one (CID 19803220) is 1-(triazol-1-yl)butan-2-one.
What is the SMILES notation for 1-(triazol-1-yl)butan-2-one?
The canonical SMILES for 1-(triazol-1-yl)butan-2-one is CCC(=O)Cn1ccnn1.
What is the InChIKey of 1-(triazol-1-yl)butan-2-one?
The InChIKey is DRPSWDKWLOPHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-2-6(10)5-9-4-3-7-8-9/h3-4H,2,5H2,1H3.
What are the key properties of 1-(triazol-1-yl)butan-2-one?
1-(triazol-1-yl)butan-2-one has a molecular weight of 139.16 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(triazol-1-yl)butan-2-one is sourced from PubChem (CID 19803220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).