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

C7H9N3O — CID 79177579

IUPAC3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1ncn[nH]1
InChIInChI=1S/C7H9N3O/c1-5(2)3-6(11)7-8-4-9-10-7/h4H,1,3H2,2H3,(H,8,9,10)
InChIKeyMEDZXVZSVHQPIL-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.95
Rot. Bonds3

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

3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one (PubChem CID 79177579) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one
PubChem CID79177579
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1ncn[nH]1
InChIInChI=1S/C7H9N3O/c1-5(2)3-6(11)7-8-4-9-10-7/h4H,1,3H2,2H3,(H,8,9,10)
InChIKeyMEDZXVZSVHQPIL-UHFFFAOYSA-N
XLogP0.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
CID 66043842
3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
CID 65363335
1H-1,2,4-triazole-5-carbohydrazide
CID 2760675
N,N-diethyl-1H-1,2,4-triazole-5-carboxamide
CID 3345983
2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone
CID 65362636
2-(1H-1,2,4-triazole-5-carbonylamino)butanoic acid
CID 63654157
2-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)propanoic acid
CID 63652597
2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone
CID 65363327
N-(2-ethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749130
N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide
CID 4619516
N-[(2R)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 103886008
2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
CID 82868522

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one (CID 79177579) is 3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one is C=C(C)CC(=O)c1ncn[nH]1.
What is the InChIKey of 3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one?
The InChIKey is MEDZXVZSVHQPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-5(2)3-6(11)7-8-4-9-10-7/h4H,1,3H2,2H3,(H,8,9,10).
What are the key properties of 3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one?
3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one has a molecular weight of 151.17 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one is sourced from PubChem (CID 79177579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).