[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone

C25H31N3O2 — CID 3640656

IUPAC[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
SMILESCCCCOc1nc(-c2ccc(CC)cc2)n(C(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C25H31N3O2/c1-6-8-17-30-24-26-22(19-11-9-18(7-2)10-12-19)28(27-24)23(29)20-13-15-21(16-14-20)25(3,4)5/h9-16H,6-8,17H2,1-5H3
InChIKeyMXNQZRAOPNILSY-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.67
Rot. Bonds7

About [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone

[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 3640656) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID3640656
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
SMILESCCCCOc1nc(-c2ccc(CC)cc2)n(C(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C25H31N3O2/c1-6-8-17-30-24-26-22(19-11-9-18(7-2)10-12-19)28(27-24)23(29)20-13-15-21(16-14-20)25(3,4)5/h9-16H,6-8,17H2,1-5H3
InChIKeyMXNQZRAOPNILSY-UHFFFAOYSA-N
XLogP5.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.67
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

[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
CID 42730344
[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120
[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4288152
[3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 42727500
1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3877396
(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
(4-ethylphenyl)-[5-(4-ethylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 1062093
1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 42730295
[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
CID 42726656
1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one
CID 42731117
(4-ethylphenyl)-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]methanone
CID 42730290

Frequently Asked Questions

What is the IUPAC name of [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone (CID 3640656) is [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone is CCCCOc1nc(-c2ccc(CC)cc2)n(C(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is MXNQZRAOPNILSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-6-8-17-30-24-26-22(19-11-9-18(7-2)10-12-19)28(27-24)23(29)20-13-15-21(16-14-20)25(3,4)5/h9-16H,6-8,17H2,1-5H3.
What are the key properties of [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 405.54 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 3640656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).