1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one

C17H23N3O3 — CID 42731117

IUPAC1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(OCCOC)nc1-c1ccc(CC)cc1
InChIInChI=1S/C17H23N3O3/c1-4-6-15(21)20-16(14-9-7-13(5-2)8-10-14)18-17(19-20)23-12-11-22-3/h7-10H,4-6,11-12H2,1-3H3
InChIKeyQFRIDFBVWBNTIM-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.97
Rot. Bonds8

About 1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one

1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 42731117) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one
PubChem CID42731117
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(OCCOC)nc1-c1ccc(CC)cc1
InChIInChI=1S/C17H23N3O3/c1-4-6-15(21)20-16(14-9-7-13(5-2)8-10-14)18-17(19-20)23-12-11-22-3/h7-10H,4-6,11-12H2,1-3H3
InChIKeyQFRIDFBVWBNTIM-UHFFFAOYSA-N
XLogP2.97
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3877396
[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520
(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 3924170
1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
CID 3960635
[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3640656
3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 42729942
(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 4567184
(E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
CID 42729455
(2,4-dimethoxyphenyl)-[3-ethoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]methanone
CID 1062090
(4-ethylphenyl)-[5-(4-ethylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 1062093
[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
CID 42730344

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one (CID 42731117) is 1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(OCCOC)nc1-c1ccc(CC)cc1.
What is the InChIKey of 1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is QFRIDFBVWBNTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-6-15(21)20-16(14-9-7-13(5-2)8-10-14)18-17(19-20)23-12-11-22-3/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of 1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one?
1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 317.39 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 42731117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).