[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone

C21H23N3O4 — CID 42731120

IUPAC[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
SMILESCCc1ccc(-c2nc(OCCOC)nn2C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23N3O4/c1-4-15-5-7-16(8-6-15)19-22-21(28-14-13-26-2)23-24(19)20(25)17-9-11-18(27-3)12-10-17/h5-12H,4,13-14H2,1-3H3
InChIKeyUBBPVYKNPXTFTM-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.23
Rot. Bonds8

About [5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone

[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 42731120) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
PubChem CID42731120
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
SMILESCCc1ccc(-c2nc(OCCOC)nn2C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23N3O4/c1-4-15-5-7-16(8-6-15)19-22-21(28-14-13-26-2)23-24(19)20(25)17-9-11-18(27-3)12-10-17/h5-12H,4,13-14H2,1-3H3
InChIKeyUBBPVYKNPXTFTM-UHFFFAOYSA-N
XLogP3.23
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 3924170
[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3640656
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-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
CID 42726656
(4-ethylphenyl)-[5-(4-ethylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 1062093
(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 4567184
(2,4-dimethoxyphenyl)-[3-ethoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]methanone
CID 1062090
1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3877396
[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
CID 42730344
(4-ethylphenyl)-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]methanone
CID 42730290
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 [5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone (CID 42731120) is [5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone is CCc1ccc(-c2nc(OCCOC)nn2C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is UBBPVYKNPXTFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-15-5-7-16(8-6-15)19-22-21(28-14-13-26-2)23-24(19)20(25)17-9-11-18(27-3)12-10-17/h5-12H,4,13-14H2,1-3H3.
What are the key properties of [5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 381.43 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 42731120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).