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

C27H35N3O2 — CID 42730344

IUPAC[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
SMILESCCCCOc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)c2ccc(CCCC)cc2)n1
InChIInChI=1S/C27H35N3O2/c1-6-8-10-20-11-13-22(14-12-20)25(31)30-24(28-26(29-30)32-19-9-7-2)21-15-17-23(18-16-21)27(3,4)5/h11-18H,6-10,19H2,1-5H3
InChIKeyOONHCVAWIQDWEY-UHFFFAOYSA-N
MW433.60 g/mol
LogP6.45
Rot. Bonds9

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

[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone (PubChem CID 42730344) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is [3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone.

Molecular Properties

Compound Name[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
PubChem CID42730344
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
SMILESCCCCOc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)c2ccc(CCCC)cc2)n1
InChIInChI=1S/C27H35N3O2/c1-6-8-10-20-11-13-22(14-12-20)25(31)30-24(28-26(29-30)32-19-9-7-2)21-15-17-23(18-16-21)27(3,4)5/h11-18H,6-10,19H2,1-5H3
InChIKeyOONHCVAWIQDWEY-UHFFFAOYSA-N
XLogP6.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3640656
(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 3924170
[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
[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
CID 42726656
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
1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3877396
[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
CID 42729974
1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 42730295
[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 42729086
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520

Frequently Asked Questions

What is the IUPAC name of [3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone?
The IUPAC name of [3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone (CID 42730344) is [3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone.
What is the SMILES notation for [3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone?
The canonical SMILES for [3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone is CCCCOc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)c2ccc(CCCC)cc2)n1.
What is the InChIKey of [3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone?
The InChIKey is OONHCVAWIQDWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-6-8-10-20-11-13-22(14-12-20)25(31)30-24(28-26(29-30)32-19-9-7-2)21-15-17-23(18-16-21)27(3,4)5/h11-18H,6-10,19H2,1-5H3.
What are the key properties of [3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone?
[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone has a molecular weight of 433.60 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone is sourced from PubChem (CID 42730344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).