1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole

C15H11ClFN3S — CID 14614471

IUPAC1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole
SMILESCSc1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11ClFN3S/c1-21-15-18-14(10-2-6-12(17)7-3-10)20(19-15)13-8-4-11(16)5-9-13/h2-9H,1H3
InChIKeyKIYHCQQCTDFDBO-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.45
Rot. Bonds3

About 1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole

1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole (PubChem CID 14614471) has the molecular formula C15H11ClFN3S and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole
PubChem CID14614471
Molecular FormulaC15H11ClFN3S
Molecular Weight319.79 g/mol
Exact Mass319.03
IUPAC Name1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole
SMILESCSc1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11ClFN3S/c1-21-15-18-14(10-2-6-12(17)7-3-10)20(19-15)13-8-4-11(16)5-9-13/h2-9H,1H3
InChIKeyKIYHCQQCTDFDBO-UHFFFAOYSA-N
XLogP4.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole (CID 14614471) is 1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole is CSc1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole?
The InChIKey is KIYHCQQCTDFDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3S/c1-21-15-18-14(10-2-6-12(17)7-3-10)20(19-15)13-8-4-11(16)5-9-13/h2-9H,1H3.
What are the key properties of 1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole?
1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole has a molecular weight of 319.79 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 14614471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).