1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one

C17H23N3O2 — CID 3877396

IUPAC1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCCCOc1nc(-c2ccc(CC)cc2)n(C(=O)CC)n1
InChIInChI=1S/C17H23N3O2/c1-4-7-12-22-17-18-16(20(19-17)15(21)6-3)14-10-8-13(5-2)9-11-14/h8-11H,4-7,12H2,1-3H3
InChIKeyGAUBACJHPFJUMQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.74
Rot. Bonds7

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

1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 3877396) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
PubChem CID3877396
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCCCOc1nc(-c2ccc(CC)cc2)n(C(=O)CC)n1
InChIInChI=1S/C17H23N3O2/c1-4-7-12-22-17-18-16(20(19-17)15(21)6-3)14-10-8-13(5-2)9-11-14/h8-11H,4-7,12H2,1-3H3
InChIKeyGAUBACJHPFJUMQ-UHFFFAOYSA-N
XLogP3.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one
CID 42731117
[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3640656
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520
[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120
1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
CID 3960635
[3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone
CID 42730436
[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
CID 42730344
(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 3924170
(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-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4288152
[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
CID 42726656

Frequently Asked Questions

What is the IUPAC name of 1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one (CID 3877396) is 1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one is CCCCOc1nc(-c2ccc(CC)cc2)n(C(=O)CC)n1.
What is the InChIKey of 1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is GAUBACJHPFJUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-7-12-22-17-18-16(20(19-17)15(21)6-3)14-10-8-13(5-2)9-11-14/h8-11H,4-7,12H2,1-3H3.
What are the key properties of 1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one?
1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 301.39 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 3877396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).