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

C25H39N3O2 — CID 3960635

IUPAC1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)n1nc(OCCCC)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H39N3O2/c1-6-8-10-11-12-13-14-22(29)28-23(26-24(27-28)30-19-9-7-2)20-15-17-21(18-16-20)25(3,4)5/h15-18H,6-14,19H2,1-5H3
InChIKeyRWZZQHYJBIMHPK-UHFFFAOYSA-N
MW413.61 g/mol
LogP6.81
Rot. Bonds12

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

1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one (PubChem CID 3960635) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one.

Molecular Properties

Compound Name1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
PubChem CID3960635
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)n1nc(OCCCC)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H39N3O2/c1-6-8-10-11-12-13-14-22(29)28-23(26-24(27-28)30-19-9-7-2)20-15-17-21(18-16-20)25(3,4)5/h15-18H,6-14,19H2,1-5H3
InChIKeyRWZZQHYJBIMHPK-UHFFFAOYSA-N
XLogP6.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 56.81
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-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520
[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
1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3877396
1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 42730295
1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one
CID 42731117
[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-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one
CID 42731192
(2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729085
1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one
CID 42727481
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875

Frequently Asked Questions

What is the IUPAC name of 1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one?
The IUPAC name of 1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one (CID 3960635) is 1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one.
What is the SMILES notation for 1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one?
The canonical SMILES for 1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one is CCCCCCCCC(=O)n1nc(OCCCC)nc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one?
The InChIKey is RWZZQHYJBIMHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-6-8-10-11-12-13-14-22(29)28-23(26-24(27-28)30-19-9-7-2)20-15-17-21(18-16-20)25(3,4)5/h15-18H,6-14,19H2,1-5H3.
What are the key properties of 1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one?
1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one has a molecular weight of 413.61 g/mol, XLogP of 6.81, 12 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-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one is sourced from PubChem (CID 3960635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).