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

C12H12FN3O2S — CID 55238765

IUPAC3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCCCn1c(Sc2ccc(C=O)cc2F)n[nH]c1=O
InChIInChI=1S/C12H12FN3O2S/c1-2-5-16-11(18)14-15-12(16)19-10-4-3-8(7-17)6-9(10)13/h3-4,6-7H,2,5H2,1H3,(H,14,18)
InChIKeyPGAIAONFCNVUFH-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.08
Rot. Bonds5

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

3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (PubChem CID 55238765) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
PubChem CID55238765
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCCCn1c(Sc2ccc(C=O)cc2F)n[nH]c1=O
InChIInChI=1S/C12H12FN3O2S/c1-2-5-16-11(18)14-15-12(16)19-10-4-3-8(7-17)6-9(10)13/h3-4,6-7H,2,5H2,1H3,(H,14,18)
InChIKeyPGAIAONFCNVUFH-UHFFFAOYSA-N
XLogP2.08
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.08
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-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The IUPAC name of 3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (CID 55238765) is 3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is CCCn1c(Sc2ccc(C=O)cc2F)n[nH]c1=O.
What is the InChIKey of 3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The InChIKey is PGAIAONFCNVUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-2-5-16-11(18)14-15-12(16)19-10-4-3-8(7-17)6-9(10)13/h3-4,6-7H,2,5H2,1H3,(H,14,18).
What are the key properties of 3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde has a molecular weight of 281.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 55238765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).