1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one

C6H7N3O — CID 65363219

IUPAC1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one
SMILESC=CCC(=O)c1ncn[nH]1
InChIInChI=1S/C6H7N3O/c1-2-3-5(10)6-7-4-8-9-6/h2,4H,1,3H2,(H,7,8,9)
InChIKeyFFSYODXNTYFAQJ-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.56
Rot. Bonds3

About 1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one

1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one (PubChem CID 65363219) has the molecular formula C6H7N3O and a molecular weight of 137.14 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one
PubChem CID65363219
Molecular FormulaC6H7N3O
Molecular Weight137.14 g/mol
Exact Mass137.06
IUPAC Name1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one
SMILESC=CCC(=O)c1ncn[nH]1
InChIInChI=1S/C6H7N3O/c1-2-3-5(10)6-7-4-8-9-6/h2,4H,1,3H2,(H,7,8,9)
InChIKeyFFSYODXNTYFAQJ-UHFFFAOYSA-N
XLogP0.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one (CID 65363219) is 1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one is C=CCC(=O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one?
The InChIKey is FFSYODXNTYFAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O/c1-2-3-5(10)6-7-4-8-9-6/h2,4H,1,3H2,(H,7,8,9).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one?
1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one has a molecular weight of 137.14 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one is sourced from PubChem (CID 65363219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).