1-(4-fluorophenyl)-4-methylsulfanyltriazole

C9H8FN3S — CID 143999627

IUPAC1-(4-fluorophenyl)-4-methylsulfanyltriazole
SMILESCSc1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C9H8FN3S/c1-14-9-6-13(12-11-9)8-4-2-7(10)3-5-8/h2-6H,1H3
InChIKeySYSABLXITVKCMJ-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.13
Rot. Bonds2

About 1-(4-fluorophenyl)-4-methylsulfanyltriazole

1-(4-fluorophenyl)-4-methylsulfanyltriazole (PubChem CID 143999627) has the molecular formula C9H8FN3S and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-methylsulfanyltriazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-methylsulfanyltriazole
PubChem CID143999627
Molecular FormulaC9H8FN3S
Molecular Weight209.25 g/mol
Exact Mass209.04
IUPAC Name1-(4-fluorophenyl)-4-methylsulfanyltriazole
SMILESCSc1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C9H8FN3S/c1-14-9-6-13(12-11-9)8-4-2-7(10)3-5-8/h2-6H,1H3
InChIKeySYSABLXITVKCMJ-UHFFFAOYSA-N
XLogP2.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-methylsulfanyltriazole?
The IUPAC name of 1-(4-fluorophenyl)-4-methylsulfanyltriazole (CID 143999627) is 1-(4-fluorophenyl)-4-methylsulfanyltriazole.
What is the SMILES notation for 1-(4-fluorophenyl)-4-methylsulfanyltriazole?
The canonical SMILES for 1-(4-fluorophenyl)-4-methylsulfanyltriazole is CSc1cn(-c2ccc(F)cc2)nn1.
What is the InChIKey of 1-(4-fluorophenyl)-4-methylsulfanyltriazole?
The InChIKey is SYSABLXITVKCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3S/c1-14-9-6-13(12-11-9)8-4-2-7(10)3-5-8/h2-6H,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-methylsulfanyltriazole?
1-(4-fluorophenyl)-4-methylsulfanyltriazole has a molecular weight of 209.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-methylsulfanyltriazole is sourced from PubChem (CID 143999627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).