3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde

C12H11F2N3O2S — CID 63801722

IUPAC3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCCCn1c(Sc2c(F)cc(C=O)cc2F)n[nH]c1=O
InChIInChI=1S/C12H11F2N3O2S/c1-2-3-17-11(19)15-16-12(17)20-10-8(13)4-7(6-18)5-9(10)14/h4-6H,2-3H2,1H3,(H,15,19)
InChIKeyOKJGXBSKHBVXHJ-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.22
Rot. Bonds5

About 3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde

3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (PubChem CID 63801722) has the molecular formula C12H11F2N3O2S and a molecular weight of 299.30 g/mol. Its IUPAC name is 3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
PubChem CID63801722
Molecular FormulaC12H11F2N3O2S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCCCn1c(Sc2c(F)cc(C=O)cc2F)n[nH]c1=O
InChIInChI=1S/C12H11F2N3O2S/c1-2-3-17-11(19)15-16-12(17)20-10-8(13)4-7(6-18)5-9(10)14/h4-6H,2-3H2,1H3,(H,15,19)
InChIKeyOKJGXBSKHBVXHJ-UHFFFAOYSA-N
XLogP2.22
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The IUPAC name of 3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (CID 63801722) is 3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is CCCn1c(Sc2c(F)cc(C=O)cc2F)n[nH]c1=O.
What is the InChIKey of 3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The InChIKey is OKJGXBSKHBVXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2S/c1-2-3-17-11(19)15-16-12(17)20-10-8(13)4-7(6-18)5-9(10)14/h4-6H,2-3H2,1H3,(H,15,19).
What are the key properties of 3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde has a molecular weight of 299.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 63801722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).