4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one

C8H11N3O — CID 114473680

IUPAC4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)c1cn[nH]n1
InChIInChI=1S/C8H11N3O/c1-6(2)3-4-8(12)7-5-9-11-10-7/h5H,1,3-4H2,2H3,(H,9,10,11)
InChIKeyDALIBIYEZPTPFY-UHFFFAOYSA-N
MW165.20 g/mol
LogP1.34
Rot. Bonds4

About 4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one

4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one (PubChem CID 114473680) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one
PubChem CID114473680
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)c1cn[nH]n1
InChIInChI=1S/C8H11N3O/c1-6(2)3-4-8(12)7-5-9-11-10-7/h5H,1,3-4H2,2H3,(H,9,10,11)
InChIKeyDALIBIYEZPTPFY-UHFFFAOYSA-N
XLogP1.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 51.34
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 4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one?
The IUPAC name of 4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one (CID 114473680) is 4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one.
What is the SMILES notation for 4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one?
The canonical SMILES for 4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one is C=C(C)CCC(=O)c1cn[nH]n1.
What is the InChIKey of 4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one?
The InChIKey is DALIBIYEZPTPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-6(2)3-4-8(12)7-5-9-11-10-7/h5H,1,3-4H2,2H3,(H,9,10,11).
What are the key properties of 4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one?
4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one has a molecular weight of 165.20 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one is sourced from PubChem (CID 114473680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).