3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

C21H15F2N3S — CID 555499

IUPAC3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESFc1cccc(CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)c1
InChIInChI=1S/C21H15F2N3S/c22-17-8-4-6-15(12-17)14-27-21-25-24-20(16-7-5-9-18(23)13-16)26(21)19-10-2-1-3-11-19/h1-13H,14H2
InChIKeyWDPOHKGAZVMAME-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.50
Rot. Bonds5

About 3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 555499) has the molecular formula C21H15F2N3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID555499
Molecular FormulaC21H15F2N3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESFc1cccc(CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)c1
InChIInChI=1S/C21H15F2N3S/c22-17-8-4-6-15(12-17)14-27-21-25-24-20(16-7-5-9-18(23)13-16)26(21)19-10-2-1-3-11-19/h1-13H,14H2
InChIKeyWDPOHKGAZVMAME-UHFFFAOYSA-N
XLogP5.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 555499) is 3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is Fc1cccc(CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is WDPOHKGAZVMAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3S/c22-17-8-4-6-15(12-17)14-27-21-25-24-20(16-7-5-9-18(23)13-16)26(21)19-10-2-1-3-11-19/h1-13H,14H2.
What are the key properties of 3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 379.44 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 555499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).