4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one

C11H17N3O — CID 103458861

IUPAC4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one
SMILESCCC(=CC(=O)Cc1ncnn1C)CC
InChIInChI=1S/C11H17N3O/c1-4-9(5-2)6-10(15)7-11-12-8-13-14(11)3/h6,8H,4-5,7H2,1-3H3
InChIKeyBERQUJNQTPTGKZ-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.67
Rot. Bonds5

About 4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one

4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one (PubChem CID 103458861) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one.

Molecular Properties

Compound Name4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one
PubChem CID103458861
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one
SMILESCCC(=CC(=O)Cc1ncnn1C)CC
InChIInChI=1S/C11H17N3O/c1-4-9(5-2)6-10(15)7-11-12-8-13-14(11)3/h6,8H,4-5,7H2,1-3H3
InChIKeyBERQUJNQTPTGKZ-UHFFFAOYSA-N
XLogP1.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.67
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

3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 114980061
3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116551792
1-(3-ethyl-2-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 82730025
3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116747050
4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
CID 103311493
ethane;5-ethyl-1-methyl-1,2,4-triazole
CID 164877506
3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79064365
4-(ethylamino)-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116566819
5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79952995
1-(2,5-dimethylpyrazol-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 105109337
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 116549596

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one?
The IUPAC name of 4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one (CID 103458861) is 4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one.
What is the SMILES notation for 4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one?
The canonical SMILES for 4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one is CCC(=CC(=O)Cc1ncnn1C)CC.
What is the InChIKey of 4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one?
The InChIKey is BERQUJNQTPTGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-4-9(5-2)6-10(15)7-11-12-8-13-14(11)3/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one?
4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one has a molecular weight of 207.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one is sourced from PubChem (CID 103458861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).