5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde

C16H12FN3OS — CID 94940171

IUPAC5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
SMILESCSc1cccc(-n2nnc(C=O)c2-c2ccccc2F)c1
InChIInChI=1S/C16H12FN3OS/c1-22-12-6-4-5-11(9-12)20-16(15(10-21)18-19-20)13-7-2-3-8-14(13)17/h2-10H,1H3
InChIKeyVFEHQOWXAHRGCK-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.61
Rot. Bonds4

About 5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde

5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde (PubChem CID 94940171) has the molecular formula C16H12FN3OS and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
PubChem CID94940171
Molecular FormulaC16H12FN3OS
Molecular Weight313.36 g/mol
Exact Mass313.07
IUPAC Name5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
SMILESCSc1cccc(-n2nnc(C=O)c2-c2ccccc2F)c1
InChIInChI=1S/C16H12FN3OS/c1-22-12-6-4-5-11(9-12)20-16(15(10-21)18-19-20)13-7-2-3-8-14(13)17/h2-10H,1H3
InChIKeyVFEHQOWXAHRGCK-UHFFFAOYSA-N
XLogP3.61
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
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 5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde (CID 94940171) is 5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde is CSc1cccc(-n2nnc(C=O)c2-c2ccccc2F)c1.
What is the InChIKey of 5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde?
The InChIKey is VFEHQOWXAHRGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS/c1-22-12-6-4-5-11(9-12)20-16(15(10-21)18-19-20)13-7-2-3-8-14(13)17/h2-10H,1H3.
What are the key properties of 5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde?
5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde has a molecular weight of 313.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94940171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).