4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde

C17H11F3N4O3 — CID 142410805

IUPAC4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde
SMILESO=Cc1ccc(Oc2ccc(C(=O)Cn3cncn3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H11F3N4O3/c18-17(19,20)16-13(14(26)7-24-10-21-9-22-24)5-6-15(23-16)27-12-3-1-11(8-25)2-4-12/h1-6,8-10H,7H2
InChIKeyFSODXJQQPDGPIV-UHFFFAOYSA-N
MW376.29 g/mol
LogP3.18
Rot. Bonds6

About 4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde

4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde (PubChem CID 142410805) has the molecular formula C17H11F3N4O3 and a molecular weight of 376.29 g/mol. Its IUPAC name is 4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde.

Molecular Properties

Compound Name4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde
PubChem CID142410805
Molecular FormulaC17H11F3N4O3
Molecular Weight376.29 g/mol
Exact Mass376.08
IUPAC Name4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde
SMILESO=Cc1ccc(Oc2ccc(C(=O)Cn3cncn3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H11F3N4O3/c18-17(19,20)16-13(14(26)7-24-10-21-9-22-24)5-6-15(23-16)27-12-3-1-11(8-25)2-4-12/h1-6,8-10H,7H2
InChIKeyFSODXJQQPDGPIV-UHFFFAOYSA-N
XLogP3.18
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde?
The IUPAC name of 4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde (CID 142410805) is 4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde.
What is the SMILES notation for 4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde?
The canonical SMILES for 4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde is O=Cc1ccc(Oc2ccc(C(=O)Cn3cncn3)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde?
The InChIKey is FSODXJQQPDGPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O3/c18-17(19,20)16-13(14(26)7-24-10-21-9-22-24)5-6-15(23-16)27-12-3-1-11(8-25)2-4-12/h1-6,8-10H,7H2.
What are the key properties of 4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde?
4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde has a molecular weight of 376.29 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(1,2,4-triazol-1-yl)acetyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde is sourced from PubChem (CID 142410805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).