[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone

C26H33N3O3 — CID 42729974

IUPAC[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
SMILESCCCCCCc1ccc(C(=O)n2nc(OCCOCC)nc2-c2ccccc2C)cc1
InChIInChI=1S/C26H33N3O3/c1-4-6-7-8-12-21-14-16-22(17-15-21)25(30)29-24(23-13-10-9-11-20(23)3)27-26(28-29)32-19-18-31-5-2/h9-11,13-17H,4-8,12,18-19H2,1-3H3
InChIKeySBSNYCLEJFHVKK-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.48
Rot. Bonds12

About [3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone

[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone (PubChem CID 42729974) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is [3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
PubChem CID42729974
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
SMILESCCCCCCc1ccc(C(=O)n2nc(OCCOCC)nc2-c2ccccc2C)cc1
InChIInChI=1S/C26H33N3O3/c1-4-6-7-8-12-21-14-16-22(17-15-21)25(30)29-24(23-13-10-9-11-20(23)3)27-26(28-29)32-19-18-31-5-2/h9-11,13-17H,4-8,12,18-19H2,1-3H3
InChIKeySBSNYCLEJFHVKK-UHFFFAOYSA-N
XLogP5.48
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
CID 42729968
(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 3924170
N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide
CID 4565410
[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
CID 42730344
1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one
CID 42731192
(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 1061987
(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729509
[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 42730038
[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
CID 42726656
N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24718282
[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3640656
[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone?
The IUPAC name of [3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone (CID 42729974) is [3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone.
What is the SMILES notation for [3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone?
The canonical SMILES for [3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone is CCCCCCc1ccc(C(=O)n2nc(OCCOCC)nc2-c2ccccc2C)cc1.
What is the InChIKey of [3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone?
The InChIKey is SBSNYCLEJFHVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-4-6-7-8-12-21-14-16-22(17-15-21)25(30)29-24(23-13-10-9-11-20(23)3)27-26(28-29)32-19-18-31-5-2/h9-11,13-17H,4-8,12,18-19H2,1-3H3.
What are the key properties of [3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone?
[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone has a molecular weight of 435.57 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone is sourced from PubChem (CID 42729974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).