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

C26H33N3O5 — CID 42727500

IUPAC[3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
SMILESCCCCOc1nc(-c2cc(OC)c(OC)c(OC)c2)n(C(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C26H33N3O5/c1-8-9-14-34-25-27-23(18-15-20(31-5)22(33-7)21(16-18)32-6)29(28-25)24(30)17-10-12-19(13-11-17)26(2,3)4/h10-13,15-16H,8-9,14H2,1-7H3
InChIKeyTWBKWLPUATZVOD-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.14
Rot. Bonds9

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

[3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 42727500) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is [3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID42727500
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name[3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
SMILESCCCCOc1nc(-c2cc(OC)c(OC)c(OC)c2)n(C(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C26H33N3O5/c1-8-9-14-34-25-27-23(18-15-20(31-5)22(33-7)21(16-18)32-6)29(28-25)24(30)17-10-12-19(13-11-17)26(2,3)4/h10-13,15-16H,8-9,14H2,1-7H3
InChIKeyTWBKWLPUATZVOD-UHFFFAOYSA-N
XLogP5.14
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3640656
[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
CID 42730344
[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4288152
(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
[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120
[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
CID 42726656
1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one
CID 42727481
[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone
CID 42730241
1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 42730295
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520
[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 42729086

Frequently Asked Questions

What is the IUPAC name of [3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone (CID 42727500) is [3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone is CCCCOc1nc(-c2cc(OC)c(OC)c(OC)c2)n(C(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of [3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is TWBKWLPUATZVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-8-9-14-34-25-27-23(18-15-20(31-5)22(33-7)21(16-18)32-6)29(28-25)24(30)17-10-12-19(13-11-17)26(2,3)4/h10-13,15-16H,8-9,14H2,1-7H3.
What are the key properties of [3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
[3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 467.57 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 42727500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).