3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one

C8H11N3O — CID 107047590

IUPAC3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
SMILESC=C(C)C(=O)Cc1cn(C)nn1
InChIInChI=1S/C8H11N3O/c1-6(2)8(12)4-7-5-11(3)10-9-7/h5H,1,4H2,2-3H3
InChIKeyJJNAONZMELGEPM-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.50
Rot. Bonds3

About 3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one

3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one (PubChem CID 107047590) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
PubChem CID107047590
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
SMILESC=C(C)C(=O)Cc1cn(C)nn1
InChIInChI=1S/C8H11N3O/c1-6(2)8(12)4-7-5-11(3)10-9-7/h5H,1,4H2,2-3H3
InChIKeyJJNAONZMELGEPM-UHFFFAOYSA-N
XLogP0.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061890
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107046860
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047439
4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one
CID 107062841
3-(methylamino)-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061961
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063008
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
1-[1-(aminomethyl)cyclopropyl]-2-(1-methyltriazol-4-yl)ethanone
CID 107062385
(1-methyltriazol-4-yl)methanol;tungsten
CID 163298775

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one?
The IUPAC name of 3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one (CID 107047590) is 3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one?
The canonical SMILES for 3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one is C=C(C)C(=O)Cc1cn(C)nn1.
What is the InChIKey of 3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one?
The InChIKey is JJNAONZMELGEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-6(2)8(12)4-7-5-11(3)10-9-7/h5H,1,4H2,2-3H3.
What are the key properties of 3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one?
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one has a molecular weight of 165.20 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one is sourced from PubChem (CID 107047590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).