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

C7H9N3O — CID 65362939

IUPAC1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-one
SMILESC=CCCC(=O)c1ncn[nH]1
InChIInChI=1S/C7H9N3O/c1-2-3-4-6(11)7-8-5-9-10-7/h2,5H,1,3-4H2,(H,8,9,10)
InChIKeyZVEGVXXYKFTNMG-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.95
Rot. Bonds4

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

1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-one (PubChem CID 65362939) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-one
PubChem CID65362939
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-one
SMILESC=CCCC(=O)c1ncn[nH]1
InChIInChI=1S/C7H9N3O/c1-2-3-4-6(11)7-8-5-9-10-7/h2,5H,1,3-4H2,(H,8,9,10)
InChIKeyZVEGVXXYKFTNMG-UHFFFAOYSA-N
XLogP0.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.95
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)pent-4-en-1-one?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-one (CID 65362939) is 1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-one?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-one is C=CCCC(=O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-one?
The InChIKey is ZVEGVXXYKFTNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-2-3-4-6(11)7-8-5-9-10-7/h2,5H,1,3-4H2,(H,8,9,10).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-one?
1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-one has a molecular weight of 151.17 g/mol, XLogP of 0.95, 4 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)pent-4-en-1-one is sourced from PubChem (CID 65362939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).