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

C21H20F3N3O3 — CID 42729927

IUPAC[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCOCCOc1nc(-c2ccc(C)cc2)n(C(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H20F3N3O3/c1-3-29-11-12-30-20-25-18(15-9-7-14(2)8-10-15)27(26-20)19(28)16-5-4-6-17(13-16)21(22,23)24/h4-10,13H,3,11-12H2,1-2H3
InChIKeyQEWFYCPWQFJEIR-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.38
Rot. Bonds7

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

[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 42729927) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is [3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID42729927
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCOCCOc1nc(-c2ccc(C)cc2)n(C(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H20F3N3O3/c1-3-29-11-12-30-20-25-18(15-9-7-14(2)8-10-15)27(26-20)19(28)16-5-4-6-17(13-16)21(22,23)24/h4-10,13H,3,11-12H2,1-2H3
InChIKeyQEWFYCPWQFJEIR-UHFFFAOYSA-N
XLogP4.38
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 42729927) is [3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone is CCOCCOc1nc(-c2ccc(C)cc2)n(C(=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is QEWFYCPWQFJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-3-29-11-12-30-20-25-18(15-9-7-14(2)8-10-15)27(26-20)19(28)16-5-4-6-17(13-16)21(22,23)24/h4-10,13H,3,11-12H2,1-2H3.
What are the key properties of [3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 419.40 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42729927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).